Information card for entry 2212289

Structure parameters

• Common name: 1-Pivaloyl)-3-(2-chlorophenyl)thiourea
• Chemical name: 1-(2-Chlorophenyl)-3-pivaloylthiourea
• Formula: C12 H15 Cl N2 O S
• Calculated formula: C12 H15 Cl N2 O S
• SMILES: Clc1c(NC(=S)NC(=O)C(C)(C)C)cccc1
• Title of publication: 1-(2-Chlorophenyl)-3-pivaloylthiourea
• Authors of publication: Sultana, Sarwat; Khawar Rauf, M.; Bolte, Michael; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o920 - o922
• a: 10.7622 ± 0.001 Å
• b: 12.0925 ± 0.0015 Å
• c: 10.9239 ± 0.0011 Å
• α: 90°
• β: 101.84 ± 0.008°
• γ: 90°
• Cell volume: 1391.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes