Information card for entry 2220802

Structure parameters

• Chemical name: 1-Benzoyl-3-(5-quinolyl)thiourea
• Formula: C17 H13 N3 O S
• Calculated formula: C17 H13 N3 O S
• SMILES: S=C(NC(=O)c1ccccc1)Nc1c2c(nccc2)ccc1
• Title of publication: 1-Benzoyl-3-(5-quinolyl)thiourea
• Authors of publication: Du, Wen-Hu; Wei, Chang-Mei; Wang, Wei-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o308
• a: 5.0875 ± 0.0001 Å
• b: 16.1718 ± 0.0004 Å
• c: 18.2847 ± 0.0004 Å
• α: 90°
• β: 95.892 ± 0.002°
• γ: 90°
• Cell volume: 1496.41 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes