Literature DB >> 22807828

Methyl 3-[4-(4-nitro-benz-yloxy)phen-yl]propano-ate.

Linden Servinis, Bronwyn L Fox, Peter C Healy, Luke C Henderson.   

Abstract

The title compound, C(17)H(17)NO(5), crystallizes with two mol-ecules (A and B) in the asymmetric unit. The conformational structures of the two mol-ecules show small but significant differences in the dihedral angles between the two aryl rings with values of 18.8 (1)° for mol-ecule A and 7.5 (1)° for mol-ecule B. In mol-ecule A, the propano-ate group is twisted out of the plane of the benzene group [C(ar)-C(ar)-C-C torsion angle = -44.9 (2)°], while for mol-ecule B, this group lies closer to the plane [C(ar)-C(ar)-C-C torsion angle = 8.6 (3)°]. C-H⋯O inter-actions characterize the crystal-packing inter-actions in this compound.

Entities:  

Year:  2012        PMID： 22807828      PMCID： PMC3393271          DOI： 10.1107/S1600536812024701

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

For background to the functionalization of carbon nanostructures and fibres, see: Forohar et al. (2011 ▶); Moradi et al. (2012 ▶); Nierengarten et al. (2004 ▶). For the synthesis, see: Greene et al. (1999 ▶). For related structures, see: Li & Chen (2008 ▶); Wang et al. (2007 ▶).

Experimental

Crystal data

C17H17NO5 M = 315.32 Triclinic, a = 10.7434 (5) Å b = 10.9408 (5) Å c = 14.7225 (6) Å α = 100.085 (4)° β = 102.451 (4)° γ = 110.329 (4)° V = 1524.34 (14) Å3 Z = 4 Mo Kα radiation μ = 0.10 mm−1 T = 223 K 0.48 × 0.30 × 0.27 mm

Data collection

Oxford Diffraction Gemini S Ultra diffractometer Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012 ▶) T min = 0.953, T max = 0.973 10836 measured reflections 5352 independent reflections 4439 reflections with I > 2σ(I) R int = 0.023

Refinement

R[F 2 > 2σ(F 2)] = 0.044 wR(F 2) = 0.113 S = 1.02 5352 reflections 415 parameters H-atom parameters constrained Δρmax = 0.30 e Å−3 Δρmin = −0.21 e Å−3 Data collection: CrysAlis PRO (Agilent, 2012 ▶); cell refinement: CrysAlis PRO; data reduction: CrysAlis PRO; program(s) used to solve structure: TEXSAN (Molecular Structure Corporation, 2001 ▶) and SIR97 (Altomare et al., 1999 ▶); program(s) used to refine structure: TEXSAN and SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997 ▶); software used to prepare material for publication: PLATON (Spek, 2009 ▶) and publCIF (Westrip, 2010 ▶). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536812024701/tk5106sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812024701/tk5106Isup2.hkl Supplementary material file. DOI: 10.1107/S1600536812024701/tk5106Isup3.cml Additional supplementary materials: crystallographic information; 3D view; checkCIF report
C17H17NO5Z = 4
Mr = 315.32F(000) = 664
Triclinic, P1Dx = 1.374 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71070 Å
a = 10.7434 (5) ÅCell parameters from 3807 reflections
b = 10.9408 (5) Åθ = 3.3–32.3°
c = 14.7225 (6) ŵ = 0.10 mm−1
α = 100.085 (4)°T = 223 K
β = 102.451 (4)°Block, colourless
γ = 110.329 (4)°0.48 × 0.30 × 0.27 mm
V = 1524.34 (14) Å3
Oxford Diffraction Gemini S Ultra diffractometer5352 independent reflections
Radiation source: Enhance (Mo) X-ray Source4439 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.023
Detector resolution: 16.0774 pixels mm-1θmax = 25.0°, θmin = 3.3°
ω and φ scansh = −12→12
Absorption correction: multi-scan (CrysAlis PRO; Agilent, 2012)k = −13→12
Tmin = 0.953, Tmax = 0.973l = −16→17
10836 measured reflections
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.113H-atom parameters constrained
S = 1.02w = 1/[σ2(Fo2) + (0.053P)2 + 0.4295P] where P = (Fo2 + 2Fc2)/3
5352 reflections(Δ/σ)max < 0.001
415 parametersΔρmax = 0.30 e Å−3
0 restraintsΔρmin = −0.21 e Å−3
Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles
Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.
xyzUiso*/Ueq
O10.38540 (15)0.44558 (14)0.75138 (10)0.0536 (5)
O20.46341 (14)0.66419 (13)0.79376 (9)0.0442 (4)
O30.77377 (12)0.46142 (12)0.43690 (8)0.0361 (4)
O41.27684 (16)0.40392 (16)0.06737 (10)0.0584 (6)
O51.20730 (15)0.54474 (14)−0.00107 (10)0.0527 (5)
N10.45760 (15)0.55726 (15)0.74593 (10)0.0353 (5)
C10.54163 (16)0.56360 (17)0.67913 (11)0.0296 (5)
C20.54634 (17)0.44504 (17)0.63167 (12)0.0327 (5)
C30.63065 (17)0.45237 (17)0.57180 (12)0.0328 (5)
C40.70756 (16)0.57620 (17)0.55938 (11)0.0295 (5)
C50.69733 (17)0.69303 (17)0.60625 (12)0.0324 (5)
C60.61555 (17)0.68788 (17)0.66726 (11)0.0320 (5)
C70.80603 (17)0.59037 (17)0.49921 (11)0.0327 (5)
C80.85805 (16)0.45517 (17)0.37967 (11)0.0295 (5)
C90.82338 (17)0.32775 (17)0.31975 (12)0.0339 (5)
C100.89918 (18)0.31117 (17)0.25746 (12)0.0337 (5)
C111.01274 (17)0.41883 (17)0.25341 (11)0.0298 (5)
C121.04699 (17)0.54498 (17)0.31516 (12)0.0334 (5)
C130.97100 (17)0.56459 (17)0.37775 (11)0.0327 (5)
C141.09481 (18)0.39482 (18)0.18584 (12)0.0358 (6)
C151.1326 (2)0.49946 (19)0.13152 (13)0.0433 (6)
C161.21374 (19)0.47485 (18)0.06437 (12)0.0383 (6)
C171.2821 (2)0.5335 (2)−0.07054 (15)0.0580 (8)
O61.58768 (17)0.98754 (15)−0.31164 (11)0.0605 (6)
O71.61594 (17)1.19282 (15)−0.30738 (11)0.0609 (6)
O81.21905 (13)0.96352 (12)0.01260 (8)0.0394 (4)
O90.8214 (2)0.88318 (16)0.45479 (12)0.0749 (7)
O100.76481 (17)1.05413 (17)0.43287 (11)0.0653 (6)
N21.57398 (17)1.09104 (16)−0.27962 (11)0.0419 (5)
C181.50153 (17)1.09276 (17)−0.20589 (12)0.0332 (5)
C191.46203 (18)0.98197 (17)−0.16998 (12)0.0331 (5)
C201.38825 (17)0.98116 (17)−0.10369 (11)0.0325 (5)
C211.35429 (17)1.09054 (16)−0.07405 (11)0.0310 (5)
C221.39757 (19)1.20163 (17)−0.11081 (13)0.0386 (6)
C231.4716 (2)1.20386 (18)−0.17701 (13)0.0398 (6)
C241.27354 (18)1.09383 (17)−0.00279 (12)0.0348 (5)
C251.14952 (17)0.95195 (17)0.08110 (11)0.0324 (5)
C261.1068 (2)0.82765 (18)0.10146 (13)0.0396 (6)
C271.0374 (2)0.80774 (18)0.17001 (13)0.0393 (6)
C281.00838 (17)0.90992 (17)0.22033 (11)0.0323 (5)
C291.05156 (18)1.03236 (17)0.19785 (12)0.0356 (5)
C301.12121 (19)1.05475 (17)0.12914 (12)0.0362 (5)
C310.93478 (19)0.88386 (18)0.29658 (13)0.0386 (6)
C320.89227 (19)0.99506 (18)0.33696 (12)0.0375 (6)
C330.82259 (19)0.96733 (19)0.41304 (13)0.0396 (6)
C340.6981 (3)1.0422 (3)0.50823 (17)0.0715 (10)
H20.492900.360400.640000.0390*
H30.635800.372100.539100.0390*
H50.747400.777400.596100.0390*
H60.610300.767900.700200.0380*
H90.747400.251900.321600.0410*
H100.873100.223600.216100.0400*
H121.124800.620200.314700.0400*
H130.996300.652200.418800.0390*
H710.898900.625100.540500.0390*
H720.796900.650800.461600.0390*
H1411.040800.309100.140100.0430*
H1511.186900.585200.177200.0520*
H1521.049100.500700.094500.0520*
H1711.274400.59180−0.110300.0700*
H1721.243600.44260−0.109600.0700*
H1731.377300.55870−0.037400.0700*
H4121.178400.393800.222900.0430*
H191.485100.90740−0.190300.0400*
H201.360400.90540−0.078200.0390*
H221.376001.27700−0.090200.0460*
H231.501301.27990−0.202000.0480*
H261.125200.756200.068400.0470*
H271.008600.722000.183300.0470*
H291.032901.103900.230600.0430*
H301.149201.140100.115300.0430*
H2411.333201.158200.056700.0420*
H2421.199201.11860−0.027500.0420*
H3110.853300.802600.268500.0460*
H3120.995500.872600.348700.0460*
H3210.973201.076900.364200.0450*
H3220.829901.005400.285300.0450*
H3410.611900.965400.484500.0860*
H3420.756501.032000.562100.0860*
H3430.681901.121500.527500.0860*
U11U22U33U12U13U23
O10.0659 (9)0.0450 (8)0.0700 (9)0.0238 (7)0.0479 (8)0.0268 (7)
O20.0553 (8)0.0453 (8)0.0450 (7)0.0283 (7)0.0286 (6)0.0099 (6)
O30.0381 (7)0.0342 (7)0.0408 (6)0.0145 (5)0.0230 (5)0.0077 (5)
O40.0766 (10)0.0764 (10)0.0645 (9)0.0567 (9)0.0462 (8)0.0363 (8)
O50.0738 (10)0.0639 (9)0.0571 (8)0.0446 (8)0.0477 (8)0.0353 (7)
N10.0377 (8)0.0406 (9)0.0376 (8)0.0207 (7)0.0189 (6)0.0149 (7)
C10.0313 (8)0.0366 (9)0.0281 (8)0.0181 (7)0.0128 (7)0.0118 (7)
C20.0371 (9)0.0301 (9)0.0371 (9)0.0154 (8)0.0159 (7)0.0139 (7)
C30.0392 (9)0.0321 (9)0.0346 (9)0.0200 (8)0.0157 (7)0.0095 (7)
C40.0300 (8)0.0352 (9)0.0280 (8)0.0166 (7)0.0105 (7)0.0104 (7)
C50.0352 (9)0.0300 (9)0.0358 (9)0.0134 (7)0.0151 (7)0.0119 (7)
C60.0382 (9)0.0297 (9)0.0333 (9)0.0180 (8)0.0140 (7)0.0081 (7)
C70.0358 (9)0.0323 (9)0.0337 (9)0.0153 (7)0.0153 (7)0.0086 (7)
C80.0316 (9)0.0347 (9)0.0295 (8)0.0178 (7)0.0135 (7)0.0115 (7)
C90.0319 (9)0.0313 (9)0.0393 (9)0.0116 (7)0.0142 (7)0.0096 (7)
C100.0382 (9)0.0305 (9)0.0360 (9)0.0177 (8)0.0136 (7)0.0066 (7)
C110.0359 (9)0.0347 (9)0.0291 (8)0.0216 (8)0.0135 (7)0.0132 (7)
C120.0350 (9)0.0337 (9)0.0382 (9)0.0148 (8)0.0185 (7)0.0148 (8)
C130.0383 (9)0.0295 (9)0.0340 (9)0.0154 (8)0.0157 (7)0.0080 (7)
C140.0431 (10)0.0412 (10)0.0360 (9)0.0257 (8)0.0194 (8)0.0142 (8)
C150.0600 (12)0.0428 (11)0.0473 (10)0.0307 (10)0.0337 (9)0.0186 (9)
C160.0467 (11)0.0380 (10)0.0400 (10)0.0215 (9)0.0226 (8)0.0129 (8)
C170.0643 (14)0.0803 (16)0.0516 (12)0.0355 (13)0.0408 (11)0.0289 (11)
O60.0928 (12)0.0517 (9)0.0691 (9)0.0448 (9)0.0535 (9)0.0250 (7)
O70.0843 (11)0.0526 (9)0.0737 (10)0.0331 (8)0.0540 (9)0.0354 (8)
O80.0530 (8)0.0326 (7)0.0440 (7)0.0208 (6)0.0280 (6)0.0134 (5)
O90.1260 (15)0.0617 (10)0.0817 (11)0.0514 (10)0.0743 (11)0.0456 (9)
O100.0896 (12)0.0874 (12)0.0684 (9)0.0624 (10)0.0579 (9)0.0423 (9)
N20.0499 (9)0.0414 (9)0.0444 (8)0.0220 (8)0.0238 (7)0.0165 (7)
C180.0350 (9)0.0328 (9)0.0337 (9)0.0139 (8)0.0135 (7)0.0094 (7)
C190.0377 (9)0.0305 (9)0.0337 (9)0.0173 (8)0.0110 (7)0.0072 (7)
C200.0375 (9)0.0291 (9)0.0315 (8)0.0138 (7)0.0094 (7)0.0100 (7)
C210.0320 (9)0.0302 (9)0.0280 (8)0.0123 (7)0.0065 (7)0.0049 (7)
C220.0476 (11)0.0305 (9)0.0449 (10)0.0205 (8)0.0198 (8)0.0103 (8)
C230.0497 (11)0.0310 (9)0.0469 (10)0.0180 (8)0.0222 (9)0.0174 (8)
C240.0412 (10)0.0304 (9)0.0347 (9)0.0157 (8)0.0138 (8)0.0077 (7)
C250.0354 (9)0.0345 (9)0.0320 (8)0.0172 (8)0.0134 (7)0.0099 (7)
C260.0532 (11)0.0318 (10)0.0450 (10)0.0240 (9)0.0235 (9)0.0119 (8)
C270.0493 (11)0.0305 (9)0.0470 (10)0.0197 (8)0.0211 (9)0.0163 (8)
C280.0329 (9)0.0335 (9)0.0328 (9)0.0148 (7)0.0109 (7)0.0105 (7)
C290.0445 (10)0.0312 (9)0.0387 (9)0.0203 (8)0.0188 (8)0.0096 (7)
C300.0459 (10)0.0297 (9)0.0406 (9)0.0182 (8)0.0195 (8)0.0137 (7)
C310.0449 (10)0.0393 (10)0.0409 (10)0.0207 (9)0.0196 (8)0.0169 (8)
C320.0423 (10)0.0378 (10)0.0387 (9)0.0170 (8)0.0189 (8)0.0150 (8)
C330.0456 (11)0.0375 (10)0.0380 (9)0.0147 (9)0.0188 (8)0.0119 (8)
C340.0716 (16)0.108 (2)0.0606 (14)0.0485 (15)0.0448 (13)0.0278 (14)
O1—N11.226 (2)C13—H130.9500
O2—N11.229 (2)C14—H4120.9500
O3—C71.422 (2)C14—H1410.9500
O3—C81.373 (2)C15—H1510.9500
O4—C161.195 (3)C15—H1520.9500
O5—C161.336 (2)C17—H1720.9500
O5—C171.444 (3)C17—H1730.9500
O6—N21.219 (2)C17—H1710.9500
O7—N21.225 (2)C18—C191.376 (3)
O8—C241.420 (2)C18—C231.383 (3)
O8—C251.377 (2)C19—C201.383 (3)
O9—C331.191 (3)C20—C211.395 (3)
O10—C331.328 (3)C21—C221.390 (2)
O10—C341.446 (3)C21—C241.502 (3)
N1—C11.466 (2)C22—C231.383 (3)
N2—C181.467 (3)C25—C261.385 (3)
C1—C21.385 (3)C25—C301.382 (3)
C1—C61.379 (3)C26—C271.382 (3)
C2—C31.387 (3)C27—C281.396 (3)
C3—C41.388 (3)C28—C291.382 (3)
C4—C51.394 (3)C28—C311.518 (3)
C4—C71.505 (3)C29—C301.389 (3)
C5—C61.380 (3)C31—C321.514 (3)
C8—C131.387 (3)C32—C331.493 (3)
C8—C91.388 (2)C19—H190.9500
C9—C101.380 (3)C20—H200.9500
C10—C111.392 (3)C22—H220.9500
C11—C141.511 (3)C23—H230.9500
C11—C121.389 (2)C24—H2410.9500
C12—C131.392 (3)C24—H2420.9500
C14—C151.501 (3)C26—H260.9500
C15—C161.500 (3)C27—H270.9500
C2—H20.9500C29—H290.9500
C3—H30.9500C30—H300.9500
C5—H50.9500C31—H3110.9500
C6—H60.9500C31—H3120.9500
C7—H710.9500C32—H3210.9500
C7—H720.9500C32—H3220.9500
C9—H90.9500C34—H3410.9500
C10—H100.9500C34—H3420.9500
C12—H120.9500C34—H3430.9500
O1···C17i3.185 (3)C29···H242x2.9700
O1···C23ii3.350 (3)C30···H2422.7400
O2···C9iii3.212 (2)C30···H2412.7000
O2···C17i3.252 (3)C32···H292.5600
O3···C1iii3.342 (2)H2···O12.4300
O3···N1iii3.1678 (19)H2···O7ii2.7300
O4···C24iv3.354 (3)H3···O32.4300
O6···C6v3.362 (2)H5···H722.4800
O6···C34v3.196 (3)H5···O92.6900
O7···C34v3.368 (3)H6···O22.4300
O7···C2vi3.315 (2)H6···O6i2.5300
O9···C73.336 (3)H9···C19viii2.9000
O1···H172i2.8000H9···H19viii2.5900
O1···H22.4300H10···H20viii2.6000
O1···H23ii2.6300H10···H29iv2.4900
O2···H19i2.5500H10···H1412.3300
O2···H241vii2.6200H10···C20viii2.8200
O2···H62.4300H12···H1512.2800
O2···H171i2.6900H12···O7ix2.8600
O3···H32.4300H12···C152.8200
O4···H1732.6000H13···H722.3600
O4···H4122.7200H13···C72.5300
O4···H1722.6800H13···H712.2700
O4···H1412.9000H19···O62.4300
O5···H152viii2.6300H19···O2v2.5500
O5···H262.8600H19···H9viii2.5900
O6···H6v2.5300H20···O82.4000
O6···H192.4300H20···C20ix3.0600
O6···H342v2.8500H20···H10viii2.6000
O7···H232.4400H22···H2422.5500
O7···H151ix2.6700H23···O1vi2.6300
O7···H343v2.7400H23···O72.4400
O7···H12ix2.8600H26···O52.8600
O7···H2vi2.7300H27···C123.0400
O7···H341x2.9200H27···H3112.5800
O8···H202.4000H27···H172viii2.5300
O9···H52.6900H29···H3212.2300
O9···H3112.8600H29···H3222.4500
O9···H3122.7000H29···C322.5600
O9···H722.4900H29···H10xii2.4900
O9···H3422.4500H29···C10xii3.0900
O9···H3412.7900H30···C14xii3.0900
N1···C8iii3.439 (2)H30···C242.5000
N1···O3iii3.1678 (19)H30···H2422.2700
C1···O3iii3.342 (2)H30···H2412.2800
C2···C5iii3.585 (2)H30···H141xii2.5200
C2···O7ii3.315 (2)H71···C8xi3.1000
C2···C4iii3.381 (2)H71···C9xi3.0500
C3···C12xi3.492 (3)H71···H132.2700
C3···C5iii3.533 (3)H71···C132.7200
C4···C2iii3.381 (2)H71···C10xi3.0800
C4···C11xi3.591 (2)H72···O92.4900
C5···C29vii3.550 (2)H72···C132.7800
C5···C3iii3.533 (3)H72···H52.4800
C5···C2iii3.585 (2)H72···H132.3600
C6···C30vii3.573 (2)H141···H102.3300
C6···O6i3.362 (2)H141···O42.9000
C7···O93.336 (3)H141···H30iv2.5200
C8···N1iii3.439 (2)H151···C122.7800
C9···O2iii3.212 (2)H151···H122.2800
C10···C20viii3.532 (3)H151···O7ix2.6700
C11···C4xi3.591 (2)H152···O5viii2.6300
C12···C3xi3.492 (3)H171···O2v2.6900
C17···O1v3.185 (3)H172···O42.6800
C17···O2v3.252 (3)H172···O1v2.8000
C20···C10viii3.532 (3)H172···H27viii2.5300
C20···C20ix3.312 (2)H173···O42.6000
C23···O1vi3.350 (3)H173···C22ix2.9700
C24···O4xii3.354 (3)H241···C302.7000
C29···C5vii3.550 (2)H241···H302.2800
C30···C6vii3.573 (2)H241···O2vii2.6200
C34···O6i3.196 (3)H242···C302.7400
C34···O7i3.368 (3)H242···H302.2700
C1···H412xi2.8700H242···C28x3.1000
C2···H412xi2.9600H242···C29x2.9700
C3···H412xi3.0500H242···H222.5500
C4···H412xi3.0900H311···O92.8600
C5···H412xi3.0500H311···H272.5800
C6···H412xi2.9400H312···O92.7000
C7···H132.5300H312···H342vii2.4500
C8···H71xi3.1000H321···C292.7700
C9···H71xi3.0500H321···H292.2300
C10···H71xi3.0800H322···C292.9000
C10···H29iv3.0900H322···H292.4500
C12···H273.0400H322···C21x3.0700
C12···H1512.7800H322···C22x3.0200
C13···H722.7800H341···O92.7900
C13···H712.7200H341···O7x2.9200
C14···H30iv3.0900H342···H312vii2.4500
C15···H122.8200H342···O6i2.8500
C19···H9viii2.9000H342···O92.4500
C20···H20ix3.0600H343···O7i2.7400
C20···H10viii2.8200H412···C3xi3.0500
C21···H322x3.0700H412···C6xi2.9400
C22···H322x3.0200H412···C4xi3.0900
C22···H173ix2.9700H412···C5xi3.0500
C24···H302.5000H412···O42.7200
C28···H242x3.1000H412···C1xi2.8700
C29···H3222.9000H412···C2xi2.9600
C29···H3212.7700
C7—O3—C8117.05 (14)H172—C17—H173110.00
C16—O5—C17117.38 (17)O5—C17—H171109.00
C24—O8—C25116.46 (14)O5—C17—H172109.00
C33—O10—C34116.9 (2)O5—C17—H173109.00
O2—N1—C1118.30 (15)H171—C17—H172109.00
O1—N1—O2123.36 (16)N2—C18—C19118.83 (17)
O1—N1—C1118.34 (15)N2—C18—C23118.89 (16)
O6—N2—O7122.95 (18)C19—C18—C23122.26 (18)
O6—N2—C18118.45 (16)C18—C19—C20118.77 (17)
O7—N2—C18118.59 (17)C19—C20—C21120.55 (16)
C2—C1—C6122.26 (17)C20—C21—C22119.13 (17)
N1—C1—C2118.87 (16)C20—C21—C24122.46 (15)
N1—C1—C6118.86 (15)C22—C21—C24118.41 (16)
C1—C2—C3118.64 (17)C21—C22—C23120.91 (18)
C2—C3—C4120.39 (17)C18—C23—C22118.37 (17)
C5—C4—C7118.21 (16)O8—C24—C21109.36 (15)
C3—C4—C5119.39 (16)O8—C25—C26116.11 (16)
C3—C4—C7122.37 (16)O8—C25—C30124.36 (16)
C4—C5—C6120.96 (17)C26—C25—C30119.53 (17)
C1—C6—C5118.32 (16)C25—C26—C27119.88 (18)
O3—C7—C4109.47 (15)C26—C27—C28121.93 (18)
O3—C8—C9115.45 (16)C27—C28—C29116.73 (17)
O3—C8—C13125.10 (15)C27—C28—C31119.85 (16)
C9—C8—C13119.45 (16)C29—C28—C31123.41 (16)
C8—C9—C10120.04 (17)C28—C29—C30122.41 (17)
C9—C10—C11121.99 (16)C25—C30—C29119.52 (17)
C10—C11—C12116.98 (17)C28—C31—C32115.05 (16)
C10—C11—C14120.00 (16)C31—C32—C33113.63 (16)
C12—C11—C14123.00 (17)O9—C33—O10122.7 (2)
C11—C12—C13122.09 (17)O9—C33—C32126.3 (2)
C8—C13—C12119.43 (16)O10—C33—C32111.03 (17)
C11—C14—C15114.51 (17)C18—C19—H19121.00
C14—C15—C16114.25 (17)C20—C19—H19121.00
O4—C16—C15126.18 (17)C19—C20—H20120.00
O4—C16—O5123.33 (19)C21—C20—H20120.00
O5—C16—C15110.49 (17)C21—C22—H22120.00
C1—C2—H2121.00C23—C22—H22120.00
C3—C2—H2121.00C18—C23—H23121.00
C4—C3—H3120.00C22—C23—H23121.00
C2—C3—H3120.00O8—C24—H241109.00
C6—C5—H5120.00O8—C24—H242109.00
C4—C5—H5120.00C21—C24—H241110.00
C1—C6—H6121.00C21—C24—H242110.00
C5—C6—H6121.00H241—C24—H242109.00
C4—C7—H72109.00C25—C26—H26120.00
O3—C7—H71109.00C27—C26—H26120.00
H71—C7—H72109.00C26—C27—H27119.00
C4—C7—H71109.00C28—C27—H27119.00
O3—C7—H72109.00C28—C29—H29119.00
C10—C9—H9120.00C30—C29—H29119.00
C8—C9—H9120.00C25—C30—H30120.00
C11—C10—H10119.00C29—C30—H30120.00
C9—C10—H10119.00C28—C31—H311108.00
C11—C12—H12119.00C28—C31—H312108.00
C13—C12—H12119.00C32—C31—H311108.00
C12—C13—H13120.00C32—C31—H312108.00
C8—C13—H13120.00H311—C31—H312109.00
C11—C14—H141108.00C31—C32—H321108.00
C11—C14—H412108.00C31—C32—H322108.00
C15—C14—H141108.00C33—C32—H321108.00
C15—C14—H412108.00C33—C32—H322108.00
H141—C14—H412109.00H321—C32—H322109.00
C16—C15—H151108.00O10—C34—H341109.00
C16—C15—H152108.00O10—C34—H342109.00
C14—C15—H152108.00O10—C34—H343109.00
C14—C15—H151108.00H341—C34—H342110.00
H151—C15—H152109.00H341—C34—H343109.00
H171—C17—H173110.00H342—C34—H343109.00
C8—O3—C7—C4−177.23 (14)C9—C10—C11—C12−0.1 (3)
C7—O3—C8—C9−179.95 (14)C10—C11—C12—C13−0.8 (3)
C7—O3—C8—C13−0.4 (2)C14—C11—C12—C13−179.17 (17)
C17—O5—C16—O4−0.6 (3)C12—C11—C14—C15−44.9 (2)
C17—O5—C16—C15179.13 (16)C10—C11—C14—C15136.77 (18)
C24—O8—C25—C305.1 (2)C11—C12—C13—C80.6 (3)
C25—O8—C24—C21175.97 (14)C11—C14—C15—C16−179.85 (16)
C24—O8—C25—C26−174.82 (16)C14—C15—C16—O5161.32 (16)
C34—O10—C33—O9−0.4 (3)C14—C15—C16—O4−19.0 (3)
C34—O10—C33—C32−177.68 (19)N2—C18—C23—C22177.03 (17)
O2—N1—C1—C6−4.7 (2)C19—C18—C23—C22−1.0 (3)
O1—N1—C1—C2−5.9 (2)C23—C18—C19—C200.9 (3)
O1—N1—C1—C6175.45 (16)N2—C18—C19—C20−177.13 (16)
O2—N1—C1—C2173.96 (16)C18—C19—C20—C210.2 (3)
O7—N2—C18—C19−175.91 (18)C19—C20—C21—C24179.58 (17)
O6—N2—C18—C195.3 (3)C19—C20—C21—C22−1.1 (3)
O6—N2—C18—C23−172.80 (18)C20—C21—C22—C231.0 (3)
O7—N2—C18—C236.0 (3)C22—C21—C24—O8169.92 (16)
C6—C1—C2—C31.4 (3)C24—C21—C22—C23−179.66 (17)
N1—C1—C2—C3−177.26 (16)C20—C21—C24—O8−10.7 (2)
N1—C1—C6—C5178.22 (16)C21—C22—C23—C180.1 (3)
C2—C1—C6—C5−0.4 (3)O8—C25—C26—C27179.40 (17)
C1—C2—C3—C4−0.5 (3)C30—C25—C26—C27−0.5 (3)
C2—C3—C4—C7176.84 (16)O8—C25—C30—C29−179.27 (17)
C2—C3—C4—C5−1.2 (3)C26—C25—C30—C290.7 (3)
C3—C4—C5—C62.2 (3)C25—C26—C27—C280.0 (3)
C5—C4—C7—O3−163.63 (15)C26—C27—C28—C31−178.60 (18)
C7—C4—C5—C6−175.92 (16)C26—C27—C28—C290.5 (3)
C3—C4—C7—O318.3 (2)C27—C28—C29—C30−0.3 (3)
C4—C5—C6—C1−1.4 (3)C27—C28—C31—C32−172.41 (17)
C13—C8—C9—C10−1.4 (3)C29—C28—C31—C328.6 (3)
O3—C8—C13—C12−179.03 (16)C31—C28—C29—C30178.69 (18)
C9—C8—C13—C120.5 (3)C28—C29—C30—C25−0.2 (3)
O3—C8—C9—C10178.24 (16)C28—C31—C32—C33−178.92 (16)
C8—C9—C10—C111.1 (3)C31—C32—C33—O10−168.35 (17)
C9—C10—C11—C14178.37 (17)C31—C32—C33—O914.5 (3)
D—H···AD—HH···AD···AD—H···A
C3—H3···O30.952.432.757 (2)100
C6—H6···O6i0.952.533.362 (2)146
C19—H19···O2v0.952.553.430 (2)153
C20—H20···O80.952.402.736 (2)101
C7—H72···O90.952.493.336 (3)149
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯A D—HH⋯A D⋯A D—H⋯A
C3—H3⋯O30.952.432.757 (2)100
C6—H6⋯O6i 0.952.533.362 (2)146
C19—H19⋯O2ii 0.952.553.430 (2)153
C20—H20⋯O80.952.402.736 (2)101
C7—H72⋯O90.952.493.336 (3)149

Symmetry codes: (i) ; (ii) .

  3 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  3-Methoxy-4-(4-nitro-benz-yloxy)-benzaldehyde.

Authors:  Mei Li; Xin Chen
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-11-08

3.  Structure validation in chemical crystallography.

Authors:  Anthony L Spek
Journal:  Acta Crystallogr D Biol Crystallogr       Date:  2009-01-20
  3 in total

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