Information card for entry 2210231

Structure parameters

• Chemical name: 1-Benzoyl-3-(4-methylpyridin-2-yl)thiourea
• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: S=C(Nc1nccc(c1)C)NC(=O)c1ccccc1
• Title of publication: 1-Benzoyl-3-(4-methylpyridin-2-yl)thiourea
• Authors of publication: Yesilkaynak, Tuncay; Flörke, Ulrich; Külcü, Nevzat; Arslan, Hakan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3934 - o3935
• a: 11.9247 ± 0.0015 Å
• b: 5.1952 ± 0.0007 Å
• c: 21.615 ± 0.003 Å
• α: 90°
• β: 96.962 ± 0.003°
• γ: 90°
• Cell volume: 1329.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes