Information card for entry 2227021

Structure parameters

• Chemical name: (<i>Z</i>)-<i>N</i>-{3-[1-(4-Chlorophenyl)ethyl]thiazolidin-2-ylidene}cyanamide
• Formula: C12 H12 Cl N3 S
• Calculated formula: C12 H12 Cl N3 S
• SMILES: Clc1ccc([C@H](N2C(=N\C#N)\SCC2)C)cc1
• Title of publication: (<i>Z</i>)-<i>N</i>-{3-[1-(4-Chlorophenyl)ethyl]thiazolidin-2-ylidene}cyanamide
• Authors of publication: Li, Hong-xin; Zhang, Xiao-jun; Xu, Liang-zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2171
• a: 5.885 ± 0.0012 Å
• b: 7.5965 ± 0.0015 Å
• c: 28.273 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1264 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes