Information card for entry 2229365

Structure parameters

• Chemical name: 1-Benzoyl-3,3-bis(2-methylpropyl)thiourea
• Formula: C16 H24 N2 O S
• Calculated formula: C16 H24 N2 O S
• SMILES: S=C(NC(=O)c1ccccc1)N(CC(C)C)CC(C)C
• Title of publication: 1-Benzoyl-3,3-bis(2-methylpropyl)thiourea
• Authors of publication: Selvakumaran, N.; 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: 3
• Pages of publication: o602
• a: 8.9331 ± 0.001 Å
• b: 10.1023 ± 0.0009 Å
• c: 11.0725 ± 0.0012 Å
• α: 105.776 ± 0.009°
• β: 112.734 ± 0.01°
• γ: 100.782 ± 0.009°
• Cell volume: 837.47 ± 0.19 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: 0.122
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.219
• 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