Information card for entry 2209743

Structure parameters

• Chemical name: 1-(3-Methylbenzoyl)-3-(6-methyl-2-pyridyl)thiourea
• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: S=C(NC(=O)c1cc(ccc1)C)Nc1nc(ccc1)C
• Title of publication: 1-(3-Methylbenzoyl)-3-(6-methyl-2-pyridyl)thiourea
• Authors of publication: Yusof, M. Sukeri M.; Tajuddin, Nazrizawati A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3242 - o3244
• a: 7.1981 ± 0.0019 Å
• b: 10.092 ± 0.003 Å
• c: 19.372 ± 0.005 Å
• α: 90°
• β: 95.826 ± 0.005°
• γ: 90°
• Cell volume: 1400 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.057
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes