Information card for entry 2213981

Structure parameters

• Common name: 1-(4-Nitrophenyl)-3-pivaloylthiourea
• Chemical name: 1-(2,2-dimethylpropionyl)-3-(4-nitrophenyl)thiourea
• Formula: C12 H15 N3 O3 S
• Calculated formula: C12 H15 N3 O3 S
• SMILES: C(=S)(Nc1ccc(cc1)N(=O)=O)NC(=O)C(C)(C)C
• Title of publication: 1-(4-Nitrophenyl)-3-pivaloylthiourea
• Authors of publication: Sultana, Sarwat; Khawar Rauf, M.; Ebihara, Masahiro; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2801 - o2801
• a: 6.207 ± 0.003 Å
• b: 10.878 ± 0.005 Å
• c: 19.99 ± 0.009 Å
• α: 90°
• β: 96.706 ± 0.006°
• γ: 90°
• Cell volume: 1340.5 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0699
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes