Information card for entry 2218522

Structure parameters

• Common name: 1-(3-Nitrophenyl)-3-pivaloylthiourea
• Chemical name: <i>N</i>-(3-Nitrophenyl)-<i>N</i>'-pivaloylthiourea
• Formula: C12 H15 N3 O3 S
• Calculated formula: C12 H15 N3 O3 S
• SMILES: S=C(Nc1cccc(c1)N(=O)=O)NC(=O)C(C)(C)C
• Title of publication: <i>N</i>-(3-Nitrophenyl)-<i>N</i>'-pivaloylthiourea
• Authors of publication: Yusof, M. Sukeri M.; Muharam, Siti Hajar; Kassim, M. B.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1137
• a: 20.4 ± 0.005 Å
• b: 10.886 ± 0.003 Å
• c: 6.212 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1379.5 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes