Information card for entry 2212455

Structure parameters

• Chemical name: N-(3-Methylbutyryl)-N'-phenylthiourea
• Formula: C12 H16 N2 O S
• Calculated formula: C12 H16 N2 O S
• SMILES: S=C(NC(=O)CC(C)C)Nc1ccccc1
• Title of publication: <i>N</i>-(3-Methylbutyryl)-<i>N</i>'-phenylthiourea
• Authors of publication: Yusof, M. Sukeri M.; Asroh, Fatin Salbiah M.; Kadir, Maisara A.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1190 - o1191
• a: 12.523 ± 0.003 Å
• b: 6.4065 ± 0.0014 Å
• c: 16.321 ± 0.004 Å
• α: 90°
• β: 94.063 ± 0.004°
• γ: 90°
• Cell volume: 1306.1 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.22
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes