Information card for entry 2211593

Structure parameters

• Chemical name: 1-(2,2-Dimethylpropionyl)-3-phenylthiourea
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C(NC(=O)C(C)(C)C)Nc1ccccc1
• Title of publication: 1-(2,2-Dimethylpropionyl)-3-phenylthiourea
• Authors of publication: Yusof, M. Sukeri M.; Ramadzan, Nurul 'Izzah A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5513 - o5514
• a: 10.8783 ± 0.0018 Å
• b: 6.3632 ± 0.0011 Å
• c: 18.963 ± 0.003 Å
• α: 90°
• β: 103.839 ± 0.004°
• γ: 90°
• Cell volume: 1274.5 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes