Information card for entry 2216178

Structure parameters

• Chemical name: 1-(2-Nitrophenyl)-3-pivaloylthiourea
• Formula: C12 H15 N3 O3 S
• Calculated formula: C12 H15 N3 O3 S
• SMILES: S=C(NC(=O)C(C)(C)C)Nc1ccccc1N(=O)=O
• Title of publication: 1-(2-Nitrophenyl)-3-pivaloylthiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4259 - o4259
• a: 10.8491 ± 0.0014 Å
• b: 11.8882 ± 0.0016 Å
• c: 11.1206 ± 0.0015 Å
• α: 90°
• β: 103.723 ± 0.003°
• γ: 90°
• Cell volume: 1393.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes