Literature DB >> 25878858

Crystal structure of 4-[(E)-(4-nitro-benzyl-idene)amino]-phenol.

Zeliha Atioğlu1, Mehmet Akkurt2, Aliasghar Jarrahpour3, Edris Ebrahimi3, Orhan Büyükgüngör4.   

Abstract

The asymmetric unit of the title compound, C13H10N2O3, contains four independent mol-ecules (I, II, III and IV). Mol-ecule IV shows whole-mol-ecule disorder over two sets of adjacent sites in a 0.669 (10):0.331 (10) ratio. The dihedral angles between the aromatic rings are 32.30 (13)° in mol-ecule I, 2.24 (14)° in II, 41.61 (13)° in III, 5.0 (5)° in IV (major component) and 10.2 (3)° in IV (minor component). In the crystal, mol-ecules are linked into layers lying parallel to (024) by C-H⋯O and O-H⋯O inter-actions. The layers inter-act by C-H⋯π and weak aromatic π-π stacking inter-actions [centroid-centroid distances = 3.8476 (16), 3.725 (3) and 3.733 (5) Å].

Entities:  

Keywords:  C—H⋯π inter­actions; crystal structure; hydrogen bonding; nitro­aromatic compounds; whole-mol­ecule disorder; π–π stacking inter­actions

Year:  2015        PMID： 25878858      PMCID： PMC4384620          DOI： 10.1107/S2056989015000511

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


Related literature

For background to the importance of Schiff bases and nitro­aromatic compounds and their uses, see: Docampo (1990 ▸); Ma et al. (2003 ▸); Purohit & Basu (2000 ▸); Safwat et al. (1988 ▸); Tarafder et al. (2002 ▸). For related structures, see: Valkonen et al. (2012 ▸); Akkurt et al. (2013 ▸, 2014 ▸); Atioğlu et al. (2014 ▸).

Experimental

Crystal data

C13H10N2O3 M = 242.23 Triclinic, a = 12.3449 (6) Å b = 13.4266 (6) Å c = 15.7404 (7) Å α = 72.926 (4)° β = 67.390 (4)° γ = 76.824 (4)° V = 2282.7 (2) Å3 Z = 8 Mo Kα radiation μ = 0.10 mm−1 T = 296 K 0.53 × 0.49 × 0.41 mm

Data collection

Stoe IPDS 2 diffractometer Absorption correction: integration (X-RED32; Stoe & Cie, 2002 ▸) T min = 0.952, T max = 0.974 33476 measured reflections 10470 independent reflections 5234 reflections with I > 2σ(I) R int = 0.099

Refinement

R[F 2 > 2σ(F 2)] = 0.070 wR(F 2) = 0.197 S = 0.96 10470 reflections 680 parameters 5 restraints H-atom parameters constrained Δρmax = 0.51 e Å−3 Δρmin = −0.26 e Å−3

Data collection: X-AREA (Stoe & Cie, 2002 ▸); cell refinement: X-AREA; data reduction: X-RED32 (Stoe & Cie, 2002 ▸); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007 ▸); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▸, 2015 ▸); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012 ▸); software used to prepare material for publication: WinGX (Farrugia, 2012 ▸). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S2056989015000511/hb7349sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S2056989015000511/hb7349Isup2.hkl Click here for additional data file. Supporting information file. DOI: 10.1107/S2056989015000511/hb7349Isup3.cml Click here for additional data file. . DOI: 10.1107/S2056989015000511/hb7349fig1.tif The mol­ecular structure of the title compound (I) with displacement ellipsoids drawn at the 20% probability level. Only the major component of the disorder is shown. Click here for additional data file. a . DOI: 10.1107/S2056989015000511/hb7349fig2.tif View of the hydrogen bonding and mol­ecular packing of (I) along a axis. Only H atoms involved in H bonding and atoms of the major disorder component are shown. CCDC reference: 1042888 Additional supporting information: crystallographic information; 3D view; checkCIF report
C13H10N2O3Z = 8
Mr = 242.23F(000) = 1008
Triclinic, P1Dx = 1.410 Mg m−3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71073 Å
a = 12.3449 (6) ÅCell parameters from 25151 reflections
b = 13.4266 (6) Åθ = 1.8–27.9°
c = 15.7404 (7) ŵ = 0.10 mm−1
α = 72.926 (4)°T = 296 K
β = 67.390 (4)°Prism, colourless
γ = 76.824 (4)°0.53 × 0.49 × 0.41 mm
V = 2282.7 (2) Å3
Stoe IPDS 2 diffractometer10470 independent reflections
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus5234 reflections with I > 2σ(I)
Plane graphite monochromatorRint = 0.099
Detector resolution: 6.67 pixels mm-1θmax = 27.6°, θmin = 1.8°
ω scansh = −16→15
Absorption correction: integration (X-RED32; Stoe & Cie, 2002)k = −17→17
Tmin = 0.952, Tmax = 0.974l = −20→20
33476 measured reflections
Refinement on F25 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.070H-atom parameters constrained
wR(F2) = 0.197w = 1/[σ2(Fo2) + (0.0989P)2] where P = (Fo2 + 2Fc2)/3
S = 0.96(Δ/σ)max < 0.001
10470 reflectionsΔρmax = 0.51 e Å−3
680 parametersΔρmin = −0.26 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*/UeqOcc. (<1)
O10.50039 (19)−0.36460 (16)0.28944 (16)0.0835 (8)
O20.1795 (2)0.53357 (19)−0.1317 (2)0.1147 (13)
O30.0208 (2)0.47714 (17)−0.10965 (19)0.0933 (10)
N10.3541 (2)0.04251 (18)0.12063 (16)0.0650 (8)
N20.1187 (2)0.4635 (2)−0.10289 (18)0.0718 (9)
C10.5013 (2)−0.0934 (2)0.15946 (19)0.0620 (9)
C20.5401 (2)−0.1958 (2)0.1993 (2)0.0673 (10)
C30.4587 (2)−0.2649 (2)0.25257 (19)0.0615 (9)
C40.3386 (2)−0.2317 (2)0.26808 (19)0.0645 (9)
C50.3021 (2)−0.1315 (2)0.22690 (19)0.0627 (9)
C60.3833 (2)−0.0606 (2)0.16962 (18)0.0587 (9)
C70.2659 (2)0.0614 (2)0.09237 (18)0.0603 (9)
C80.2321 (2)0.1657 (2)0.04025 (18)0.0580 (9)
C90.1387 (2)0.1805 (2)0.0077 (2)0.0640 (10)
C100.1018 (2)0.2770 (2)−0.0398 (2)0.0652 (10)
C110.1614 (2)0.3603 (2)−0.05649 (19)0.0581 (9)
C120.2590 (2)0.3470 (2)−0.0295 (2)0.0708 (10)
C130.2926 (3)0.2508 (2)0.0190 (2)0.0698 (11)
O40.62408 (19)0.06613 (17)0.33983 (17)0.0884 (9)
O50.1439 (2)0.88143 (19)−0.10061 (18)0.0923 (9)
O60.2621 (2)0.95766 (17)−0.07833 (19)0.0932 (9)
N30.4627 (2)0.4603 (2)0.15030 (18)0.0831 (10)
N40.22268 (19)0.87913 (19)−0.07013 (16)0.0643 (8)
C140.5837 (2)0.3448 (2)0.2357 (2)0.0644 (9)
C150.6250 (2)0.2482 (2)0.2825 (2)0.0655 (10)
C160.5807 (2)0.1583 (2)0.29194 (19)0.0639 (9)
C170.4949 (2)0.1654 (2)0.2526 (2)0.0681 (10)
C180.4553 (2)0.2618 (2)0.20622 (19)0.0667 (10)
C190.4968 (2)0.3534 (2)0.19782 (18)0.0628 (9)
C200.3792 (3)0.4787 (3)0.1257 (3)0.0897 (14)
C210.3415 (3)0.5865 (2)0.0741 (2)0.0749 (11)
C220.3926 (2)0.6749 (3)0.0635 (2)0.0764 (13)
C230.3554 (2)0.7735 (2)0.01514 (19)0.0649 (10)
C240.2691 (2)0.7782 (2)−0.02215 (18)0.0562 (8)
C250.2217 (2)0.6907 (2)−0.0134 (2)0.0692 (11)
C260.2566 (3)0.5968 (3)0.0359 (2)0.0811 (12)
O7−0.10722 (19)−0.36719 (16)0.78633 (17)0.0856 (9)
O80.1778 (2)0.53834 (18)0.3923 (2)0.1027 (10)
O90.35460 (18)0.47295 (17)0.38559 (18)0.0875 (9)
N50.00532 (19)0.04052 (17)0.62254 (16)0.0615 (8)
N60.2508 (2)0.46369 (18)0.40531 (17)0.0678 (9)
C270.0410 (2)−0.1359 (2)0.72341 (19)0.0608 (9)
C280.0131 (2)−0.2363 (2)0.7640 (2)0.0670 (10)
C29−0.0768 (2)−0.2677 (2)0.74937 (19)0.0616 (9)
C30−0.1403 (2)−0.1970 (2)0.6974 (2)0.0662 (10)
C31−0.1132 (2)−0.0948 (2)0.65762 (19)0.0595 (9)
C32−0.0199 (2)−0.0636 (2)0.66785 (18)0.0560 (8)
C330.1125 (2)0.0584 (2)0.58926 (19)0.0595 (9)
C340.1457 (2)0.1640 (2)0.54077 (18)0.0553 (8)
C350.2643 (2)0.1772 (2)0.49720 (19)0.0605 (9)
C360.3001 (2)0.2740 (2)0.45158 (19)0.0593 (9)
C370.2141 (2)0.3600 (2)0.44933 (19)0.0573 (9)
C380.0943 (2)0.3494 (2)0.4904 (2)0.0683 (10)
C390.0611 (2)0.2517 (2)0.5364 (2)0.0649 (10)
O10A−0.013 (2)0.073 (2)0.8503 (14)0.077 (3)0.669 (10)
O11A0.3512 (13)0.9451 (6)0.4143 (11)0.085 (2)0.669 (10)
O12A0.524 (2)0.871 (2)0.408 (2)0.090 (3)0.669 (10)
N7A0.1472 (4)0.4600 (5)0.6493 (3)0.0602 (18)0.669 (10)
N8A0.416 (3)0.8789 (18)0.4259 (18)0.059 (4)0.669 (10)
C40A0.20184 (19)0.2548 (4)0.7124 (4)0.0589 (9)0.669 (10)
C41A0.1522 (3)0.1631 (3)0.7650 (4)0.0589 (9)0.669 (10)
C42A0.0300 (4)0.1659 (2)0.8035 (4)0.0589 (9)0.669 (10)
C43A−0.04275 (19)0.2603 (3)0.7893 (4)0.0589 (9)0.669 (10)
C44A0.0068 (3)0.3520 (2)0.7366 (4)0.0589 (9)0.669 (10)
C45A0.1291 (4)0.3493 (3)0.6982 (4)0.0589 (9)0.669 (10)
C46A0.2461 (5)0.4821 (5)0.6344 (3)0.0642 (17)0.669 (10)
C47A0.2851 (6)0.5852 (3)0.5794 (2)0.0548 (19)0.669 (10)
C48A0.4047 (6)0.5938 (3)0.5513 (3)0.0621 (19)0.669 (10)
C49A0.4460 (5)0.6894 (4)0.5002 (5)0.0632 (17)0.669 (10)
C50A0.3679 (6)0.7764 (3)0.4772 (6)0.071 (3)0.669 (10)
C51A0.2484 (5)0.7678 (4)0.5053 (5)0.075 (3)0.669 (10)
C52A0.2070 (5)0.6722 (4)0.5564 (4)0.066 (2)0.669 (10)
O10−0.009 (5)0.077 (5)0.867 (3)0.077 (3)0.331 (10)
O110.339 (3)0.9712 (15)0.410 (3)0.085 (2)0.331 (10)
O120.510 (5)0.872 (5)0.396 (5)0.090 (3)0.331 (10)
N70.2033 (10)0.4293 (8)0.6474 (7)0.063 (4)0.331 (10)
N80.404 (6)0.862 (4)0.436 (4)0.059 (4)0.331 (10)
C400.1942 (4)0.2784 (7)0.7093 (8)0.0628 (19)0.331 (10)
C410.1664 (6)0.1777 (5)0.7574 (9)0.0628 (19)0.331 (10)
C420.0488 (7)0.1596 (4)0.7991 (9)0.0628 (19)0.331 (10)
C43−0.0410 (4)0.2423 (7)0.7926 (9)0.0628 (19)0.331 (10)
C44−0.0132 (6)0.3431 (5)0.7445 (9)0.0628 (19)0.331 (10)
C450.1044 (8)0.3612 (4)0.7029 (8)0.0628 (19)0.331 (10)
C460.1522 (7)0.5239 (11)0.6291 (6)0.054 (3)0.331 (10)
C470.2226 (11)0.6094 (7)0.5811 (5)0.054 (4)0.331 (10)
C480.3447 (11)0.5931 (4)0.5595 (6)0.062 (4)0.331 (10)
C490.4103 (7)0.6765 (6)0.5103 (8)0.064 (4)0.331 (10)
C500.3539 (7)0.7762 (5)0.4827 (9)0.034 (3)0.331 (10)
C510.2319 (7)0.7926 (6)0.5043 (8)0.049 (3)0.331 (10)
C520.1662 (7)0.7092 (9)0.5535 (6)0.066 (4)0.331 (10)
H10.55590−0.045900.125300.0740*
HO10.44750−0.401000.316400.1250*
H20.62010−0.217400.189900.0810*
H40.28340−0.277600.306300.0770*
H50.22190−0.110100.237100.0750*
H70.222100.007500.105300.0720*
H90.100400.123500.018300.0770*
H100.038100.28650−0.060500.0780*
H120.300800.40290−0.044300.0850*
H130.357200.241500.038500.0840*
HO40.583900.023600.342800.1330*
H140.614600.404600.229600.0770*
H150.683100.243700.307900.0790*
H170.464900.105600.257700.0820*
H180.398700.266000.179400.0800*
H200.335600.424700.138700.1080*
H220.451400.667600.088900.0920*
H230.387100.833100.008300.0780*
H250.165800.69650−0.041400.0830*
H260.222400.538200.043900.0970*
HO7−0.06020−0.398700.813200.1280*
H270.10170−0.115600.733100.0730*
H280.05430−0.283300.801200.0800*
H30−0.20170−0.217500.688800.0790*
H31−0.15790−0.046800.623800.0710*
H330.171500.002800.595900.0710*
H350.321300.118500.499100.0730*
H360.380100.281800.422900.0710*
H380.037600.407900.486600.0820*
H39−0.018800.244000.565000.0780*
H1A00.042500.026100.852500.1150*0.669 (10)
H40A0.283700.253000.686600.0710*0.669 (10)
H41A0.200900.100000.774500.0710*0.669 (10)
H43A−0.124600.262100.815000.0710*0.669 (10)
H44A−0.041800.415200.727100.0710*0.669 (10)
H46A0.298200.431300.658900.0770*0.669 (10)
H48A0.456900.535600.566600.0750*0.669 (10)
H49A0.526000.695200.481400.0760*0.669 (10)
H51A0.196100.826000.489900.0900*0.669 (10)
H52A0.127000.666400.575200.0790*0.669 (10)
H10A0.038700.024000.872100.1150*0.331 (10)
H400.272900.290500.681400.0750*0.331 (10)
H410.226500.122300.761700.0750*0.331 (10)
H43−0.119700.230300.820500.0750*0.331 (10)
H44−0.073300.398500.740200.0750*0.331 (10)
H460.070200.537200.646600.0650*0.331 (10)
H480.382400.526400.578000.0750*0.331 (10)
H490.491900.665600.495800.0770*0.331 (10)
H510.194200.859300.485800.0580*0.331 (10)
H520.084600.720100.568000.0800*0.331 (10)
U11U22U33U12U13U23
O10.0828 (14)0.0652 (13)0.0985 (16)−0.0102 (10)−0.0416 (12)0.0020 (11)
O20.1063 (18)0.0661 (15)0.179 (3)−0.0303 (13)−0.0768 (19)0.0141 (16)
O30.0831 (15)0.0768 (15)0.130 (2)−0.0091 (11)−0.0632 (14)−0.0027 (13)
N10.0649 (13)0.0607 (14)0.0675 (14)−0.0099 (10)−0.0244 (11)−0.0082 (11)
N20.0740 (16)0.0640 (16)0.0835 (17)−0.0113 (12)−0.0361 (13)−0.0114 (13)
C10.0549 (15)0.0656 (17)0.0673 (16)−0.0179 (12)−0.0255 (12)−0.0038 (13)
C20.0544 (15)0.081 (2)0.0685 (17)−0.0084 (13)−0.0273 (13)−0.0117 (15)
C30.0712 (17)0.0586 (16)0.0600 (15)−0.0072 (13)−0.0309 (13)−0.0105 (13)
C40.0634 (16)0.0664 (18)0.0587 (15)−0.0152 (13)−0.0205 (13)−0.0024 (13)
C50.0525 (14)0.0716 (18)0.0614 (16)−0.0138 (12)−0.0143 (12)−0.0139 (14)
C60.0627 (15)0.0600 (16)0.0555 (14)−0.0134 (12)−0.0220 (12)−0.0096 (12)
C70.0608 (15)0.0606 (16)0.0584 (15)−0.0107 (12)−0.0214 (12)−0.0085 (13)
C80.0547 (14)0.0623 (16)0.0562 (15)−0.0104 (12)−0.0162 (11)−0.0142 (12)
C90.0604 (15)0.0621 (17)0.0747 (18)−0.0203 (12)−0.0270 (13)−0.0085 (14)
C100.0570 (15)0.0708 (19)0.0754 (18)−0.0112 (13)−0.0295 (13)−0.0162 (15)
C110.0574 (15)0.0561 (16)0.0613 (15)−0.0074 (11)−0.0213 (12)−0.0128 (12)
C120.0655 (16)0.0620 (18)0.100 (2)−0.0155 (13)−0.0395 (16)−0.0199 (16)
C130.0675 (17)0.0663 (19)0.090 (2)−0.0060 (14)−0.0434 (16)−0.0184 (16)
O40.0802 (14)0.0668 (13)0.1097 (17)−0.0073 (10)−0.0450 (13)0.0074 (12)
O50.0805 (14)0.0945 (17)0.1134 (18)−0.0065 (12)−0.0596 (14)−0.0084 (14)
O60.0985 (16)0.0586 (13)0.1221 (19)−0.0195 (12)−0.0481 (14)0.0009 (13)
N30.0668 (15)0.107 (2)0.0671 (15)−0.0061 (14)−0.0209 (13)−0.0146 (15)
N40.0567 (13)0.0625 (15)0.0688 (14)−0.0089 (11)−0.0206 (11)−0.0082 (12)
C140.0573 (15)0.0617 (17)0.0696 (17)−0.0062 (12)−0.0205 (13)−0.0112 (13)
C150.0543 (15)0.0732 (19)0.0655 (17)−0.0113 (13)−0.0179 (12)−0.0121 (14)
C160.0575 (15)0.0638 (18)0.0599 (15)−0.0048 (13)−0.0173 (12)−0.0051 (13)
C170.0657 (16)0.0669 (18)0.0717 (18)−0.0095 (13)−0.0232 (14)−0.0157 (15)
C180.0597 (15)0.077 (2)0.0610 (16)−0.0077 (13)−0.0231 (13)−0.0099 (14)
C190.0610 (15)0.0600 (17)0.0500 (14)0.0004 (12)−0.0115 (12)−0.0036 (12)
C200.072 (2)0.098 (3)0.094 (2)−0.0238 (18)−0.0156 (18)−0.022 (2)
C210.081 (2)0.0524 (17)0.0654 (18)−0.0010 (14)−0.0042 (15)−0.0099 (14)
C220.0570 (16)0.107 (3)0.0600 (17)0.0058 (16)−0.0240 (13)−0.0185 (17)
C230.0583 (15)0.0758 (19)0.0648 (16)−0.0127 (13)−0.0230 (13)−0.0163 (14)
C240.0530 (14)0.0590 (16)0.0521 (14)−0.0025 (11)−0.0157 (11)−0.0128 (12)
C250.0657 (16)0.0652 (19)0.081 (2)−0.0114 (14)−0.0251 (15)−0.0206 (15)
C260.079 (2)0.068 (2)0.097 (2)−0.0099 (15)−0.0309 (18)−0.0186 (17)
O70.0836 (14)0.0649 (13)0.1052 (17)−0.0191 (10)−0.0400 (12)0.0026 (12)
O80.0845 (15)0.0623 (14)0.148 (2)−0.0069 (11)−0.0510 (15)0.0085 (14)
O90.0611 (12)0.0716 (14)0.1182 (18)−0.0193 (10)−0.0186 (12)−0.0131 (12)
N50.0585 (13)0.0572 (14)0.0683 (14)−0.0084 (10)−0.0236 (11)−0.0102 (11)
N60.0657 (15)0.0590 (15)0.0754 (15)−0.0043 (11)−0.0259 (12)−0.0109 (12)
C270.0576 (15)0.0666 (17)0.0631 (16)−0.0065 (12)−0.0287 (13)−0.0123 (13)
C280.0646 (16)0.0671 (18)0.0682 (17)−0.0085 (13)−0.0304 (14)−0.0033 (14)
C290.0566 (15)0.0559 (16)0.0638 (16)−0.0101 (12)−0.0159 (12)−0.0056 (13)
C300.0583 (15)0.0713 (19)0.0721 (18)−0.0136 (13)−0.0274 (13)−0.0102 (15)
C310.0506 (13)0.0600 (16)0.0681 (16)−0.0047 (11)−0.0270 (12)−0.0078 (13)
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C20—N3—C19—C1811.5 (5)C21—C22—C23—C24−1.1 (4)
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N1—C7—C8—C9177.2 (3)C40A—C41A—C42A—C43A0.2 (8)
C9—C8—C13—C122.3 (4)C40A—C41A—C42A—O10A177.0 (11)
C7—C8—C9—C10178.6 (3)C41A—C42A—C43A—C44A−0.1 (8)
C13—C8—C9—C10−3.4 (4)O10A—C42A—C43A—C44A−176.7 (12)
C7—C8—C13—C12−179.9 (3)C42A—C43A—C44A—C45A−0.1 (8)
C8—C9—C10—C111.1 (4)C43A—C44A—C45A—N7A−179.2 (5)
C9—C10—C11—N2−177.1 (3)C43A—C44A—C45A—C40A0.1 (8)
C9—C10—C11—C122.4 (4)N7A—C46A—C47A—C48A−167.3 (5)
N2—C11—C12—C13176.0 (3)N7A—C46A—C47A—C52A13.4 (7)
C10—C11—C12—C13−3.6 (4)C46A—C47A—C48A—C49A−179.3 (5)
C11—C12—C13—C81.2 (4)C52A—C47A—C48A—C49A0.0 (7)
C19—C14—C15—C160.3 (4)C46A—C47A—C52A—C51A179.3 (5)
C15—C14—C19—N3−179.8 (3)C48A—C47A—C52A—C51A0.0 (7)
C15—C14—C19—C18−1.7 (4)C47A—C48A—C49A—C50A0.0 (9)
C14—C15—C16—C170.9 (4)C48A—C49A—C50A—N8A177.2 (12)
C14—C15—C16—O4−179.2 (3)C48A—C49A—C50A—C51A0.0 (11)
C15—C16—C17—C18−0.7 (4)N8A—C50A—C51A—C52A−177.1 (13)
O4—C16—C17—C18179.4 (3)C49A—C50A—C51A—C52A0.0 (11)
C16—C17—C18—C19−0.7 (4)C50A—C51A—C52A—C47A0.0 (9)
D—H···AD—HH···AD···AD—H···A
O1—HO1···O9i0.812.052.836 (3)163
O4—HO4···O12Ai0.822.162.89 (3)148
O7—HO7···O3ii0.822.062.832 (4)158
C1—H1···O6iii0.932.533.417 (4)159
C14—H14···O2iii0.932.593.289 (4)132
C49A—H49A···O12A0.932.302.63 (3)100
C2—H2···Cg2iv0.933.003.610 (3)125
C15—H15···Cg8v0.932.993.665 (4)131
C36—H36···Cg30.932.813.487 (3)130
C43A—H43A···Cg4vi0.932.803.539 (5)137
C43—H43···Cg4vi0.932.943.590 (11)128
Table 1

Hydrogen-bond geometry (, )

Cg2, Cg3, Cg4 and Cg8 are the centroids of the C8C13, C14C19, C21C26 and C47AC52A benzene rings, respectively.

DHA DHHA D A DHA
O1HO1O9i 0.812.052.836(3)163
O4HO4O12A i 0.822.162.89(3)148
O7HO7O3ii 0.822.062.832(4)158
C1H1O6iii 0.932.533.417(4)159
C14H14O2iii 0.932.593.289(4)132
C2H2Cg2iv 0.933.003.610(3)125
C15H15Cg8v 0.932.993.665(4)131
C36H36Cg30.932.813.487(3)130
C43AH43A Cg4vi 0.932.803.539(5)137
C43H43Cg4vi 0.932.943.590(11)128

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

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