Information card for entry 2222542

Structure parameters

• Chemical name: <i>N</i>-Benzoyl-<i>N</i>'-(2-chloro-3-pyridyl)thiourea
• Formula: C13 H10 Cl N3 O S
• Calculated formula: C13 H10 Cl N3 O S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1c(Cl)nccc1
• Title of publication: <i>N</i>-Benzoyl-<i>N</i>'-(2-chloro-3-pyridyl)thiourea
• Authors of publication: Ding, Yu-Jie; Yao, Jian; Wu, Jian-Chao; Dong, Wen-Kui; Tong, Jun-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1903
• a: 3.9443 ± 0.0004 Å
• b: 14.925 ± 0.0015 Å
• c: 22.268 ± 0.002 Å
• α: 90°
• β: 93.889 ± 0.001°
• γ: 90°
• Cell volume: 1307.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0878
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes