Literature DB >> 21582973

Erratum: 2-(2-Thien-yl)-4,5-dihydro-1H-imidazole. Corrigendum.

Reza Kia, Hoong-Kun Fun, Hadi Kargar.   

Abstract

Consideration of a previous unrecognized twinning of the original investigated crystal of the title compound [Kia et al. (2009 ▶). Acta Cryst. E65, o301] led to improved reliability factors and to a slightly higher precision for all geometric parameters. The crystal under investigation was twinned by pseudo-merohedry with [100, 00, 00] as the twin matrix and a refined twin domain fraction of 0.9610 (5):0.0390 (5). The results of the new crystal structure refinement are given here.[This corrects the article DOI: 10.1107/S1600536809001068.].

Entities:  

Year:  2009        PMID: 21582973      PMCID: PMC2969655          DOI: 10.1107/S1600536809018790

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


Experimental

Crystal data

C7H8N2S M = 152.21 Monoclinic, a = 6.1321 (2) Å b = 11.5663 (3) Å c = 10.0098 (3) Å β = 90.154 (1)° V = 709.95 (4) Å3 Z = 4 Mo Kα radiation μ = 0.37 mm−1 T = 100 K 0.54 × 0.28 × 0.22 mm

Data collection

Bruker SMART APEXII CCD area-detector diffractometer Absorption correction: multi-scan (; Bruker, 2005 ▶) T min = 0.825, T max = 0.922 28316 measured reflections 3100 independent reflections 3040 reflections with I > 2σ(I) R int = 0.021

Refinement

R[F 2 > 2σ(F 2)] = 0.027 wR(F 2) = 0.080 S = 1.15 3100 reflections 96 parameters H atoms treated by a mixture of independent and constrained refinement Δρmax = 0.52 e Å−3 Δρmin = −0.24 e Å−3 Data collection: APEX2 (Bruker, 2005 ▶); cell refinement: SAINT (Bruker, 2005 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXTL (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 ▶) and PLATON (Spek, 2009 ▶). Crystal structure: contains datablocks global, I. DOI: 10.1107/S1600536809018790/wm2233sup1.cif Structure factors: contains datablocks I. DOI: 10.1107/S1600536809018790/wm2233Isup2.hkl . DOI: 10.1107/S1600536809018790/wm2233fig1.tif The mol­ecular structure of the title compound showing the atom labels and 50% probability displacement ellipsoids for non-H atoms. a c. DOI: 10.1107/S1600536809018790/wm2233fig2.tif The crystal packing of the title compound, viewed down the a axis, showing the one-dimensional infinite chain along the c axis formed by inter­molecular N—H⋯N and C—H⋯N inter­actions. The inter­molecular inter­actions are shown as dashed lines. Additional supplementary materials: crystallographic information; 3D view; checkCIF report
Table 1

Hydrogen-bond geometry (Å, °)

D—H⋯AD—HH⋯ADAD—H⋯A
N1—H1⋯N2i0.857 (16)2.130 (16)2.9803 (10)171.5 (16)
C3—H3A⋯N2i0.952.593.4815 (11)156

Symmetry code: (i) .

  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.  2-(2-Thien-yl)-4,5-dihydro-1H-imidazole.

Authors:  Reza Kia; Hoong-Kun Fun; Hadi Kargar
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2009-01-14

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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