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Acta Crystallogr Sect E Struct Rep Online. 2009 June 1; 65(Pt 6): e15.
Published online 2009 May 23. doi:  10.1107/S1600536809018790
PMCID: PMC2969655

2-(2-Thien­yl)-4,5-dihydro-1H-imidazole. Corrigendum

Abstract

Consideration of a previous unrecognized twinning of the original investigated crystal of the title compound [Kia et al. (2009 [triangle]). 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, 0An external file that holds a picture, illustration, etc.
Object name is e-65-00e15-efi1.jpg0, 00An external file that holds a picture, illustration, etc.
Object name is e-65-00e15-efi1.jpg] 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.

Experimental

Crystal data

  • C7H8N2S
  • M r = 152.21
  • Monoclinic, An external file that holds a picture, illustration, etc.
Object name is e-65-00e15-efi3.jpg
  • 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 (SADABS; Bruker, 2005 [triangle]) 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 [triangle]); cell refinement: SAINT (Bruker, 2005 [triangle]); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Sheldrick, 2008 [triangle]); program(s) used to refine structure: SHELXTL (Sheldrick, 2008 [triangle]); molecular graphics: SHELXTL (Sheldrick, 2008 [triangle]); software used to prepare material for publication: SHELXTL (Sheldrick, 2008 [triangle]) and PLATON (Spek, 2009 [triangle]).

Table 1
Hydrogen-bond geometry (Å, °)

Supplementary Material

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

Footnotes

Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: WM2233).

References

  • Bruker (2005). APEX2, SAINT and SADABS Bruker AXS Inc. Madison, Wisconsin, USA.
  • Kia, R., Fun, H.-K. & Kargar, H. (2009). Acta Cryst. E65, o301. [PMC free article] [PubMed]
  • Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122. [PubMed]
  • Spek, A. L. (2009). Acta Cryst. D65, 148–155. [PMC free article] [PubMed]

Articles from Acta Crystallographica Section E: Structure Reports Online are provided here courtesy of International Union of Crystallography