Information card for entry 2231763

Structure parameters

• Chemical name: 1-(4-Chlorobenzoyl)-3-(3-methylpyridin-2-yl)thiourea
• Formula: C14 H12 Cl N3 O S
• Calculated formula: C14 H12 Cl N3 O S
• SMILES: Clc1ccc(cc1)C(=O)NC(=S)Nc1ncccc1C
• Title of publication: 1-(4-Chlorobenzoyl)-3-(3-methylpyridin-2-yl)thiourea
• Authors of publication: Yusof, M.Sukeri M.; Mushtari, Nurwahyuni A.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2367
• a: 7.8417 ± 0.0015 Å
• b: 7.1058 ± 0.0013 Å
• c: 25.585 ± 0.005 Å
• α: 90°
• β: 93.405 ± 0.004°
• γ: 90°
• Cell volume: 1423.1 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0891
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes