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

Corrigendum to Acta Cryst. (2009), E65, o301.

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.

Experimental

Crystal data

• C₇H₈N₂S

• M _r = 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) ų

• 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 ▶) 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

• Δρ_max = 0.52 e Å⁻³

• Δρ_min = −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 ▶).

Supplementary Material

. 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⋯A	D—H	H⋯A	D⋯A	D—H⋯A
N1—H1⋯N2i	0.857 (16)	2.130 (16)	2.9803 (10)	171.5 (16)
C3—H3A⋯N2i	0.95	2.59	3.4815 (11)	156

Symmetry code: (i) .