Information card for entry 2226854

Structure parameters

• Chemical name: 1-Benzoyl-3,3-bis(propan-2-yl)thiourea
• Formula: C14 H20 N2 O S
• Calculated formula: C14 H20 N2 O S
• SMILES: CC(N(C(=S)NC(=O)c1ccccc1)C(C)C)C
• Title of publication: 1-Benzoyl-3,3-bis(propan-2-yl)thiourea
• Authors of publication: Gunasekaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2113
• a: 14.8072 ± 0.001 Å
• b: 13.5832 ± 0.001 Å
• c: 14.9168 ± 0.0011 Å
• α: 90°
• β: 97.635 ± 0.001°
• γ: 90°
• Cell volume: 2973.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes