Information card for entry 2238186

Structure parameters

• Chemical name: 3-({[Bis(2-methylpropyl)carbamothioyl]amino}carbonyl)benzamide
• Formula: C17 H25 N3 O2 S
• Calculated formula: C17 H25 N3 O2 S
• SMILES: CC(CN(C(=S)NC(=O)c1cccc(c1)C(=O)N)CC(C)C)C
• Title of publication: 3-({[Bis(2-methylpropyl)carbamothioyl]amino}carbonyl)benzamide
• Authors of publication: Selvakumaran, N.; Karvembu, R.; Ng, Seik Weng; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1183
• a: 13.987 ± 0.0004 Å
• b: 15.7103 ± 0.0004 Å
• c: 8.5532 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.48 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes