Information card for entry 2230002

Structure parameters

• Chemical name: 1-Benzoyl-3-methyl-3-pentylthiourea
• Formula: C14 H20 N2 O S
• Calculated formula: C14 H20 N2 O S
• SMILES: CCCCCN(C(=S)NC(=O)c1ccccc1)C
• Title of publication: 1-Benzoyl-3-methyl-3-pentylthiourea
• Authors of publication: Gunasekaran, N.; Jerome, P.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1149
• a: 9.0992 ± 0.0006 Å
• b: 10.5297 ± 0.0006 Å
• c: 16.4038 ± 0.0008 Å
• α: 75.784 ± 0.005°
• β: 77.831 ± 0.005°
• γ: 82.877 ± 0.005°
• Cell volume: 1484.98 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1235
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes