Information card for entry 2209536

Structure parameters

• Chemical name: N-Benzoyl-N'-(tert-butylaminocarbonyl)thiourea
• Formula: C13 H17 N3 O2 S
• Calculated formula: C13 H17 N3 O2 S
• SMILES: S=C(NC(=O)c1ccccc1)NC(=O)NC(C)(C)C
• Title of publication: <i>N</i>-Benzoyl-<i>N</i>'-(<i>tert</i>-butylaminocarbonyl)thiourea
• Authors of publication: Sun, Chuan-Wen; Zhang, Xiao-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o2700 - o2701
• a: 11.4872 ± 0.0013 Å
• b: 30.416 ± 0.003 Å
• c: 8.3472 ± 0.0009 Å
• α: 90°
• β: 90.317 ± 0.002°
• γ: 90°
• Cell volume: 2916.4 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.1532
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.214
• 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