Information card for entry 2214181

Structure parameters

• Common name: 1-Pivaloyl-3-(3-chlorophenyl)thiourea
• Chemical name: 1-(3-Chlorophenyl)-3-pivaloylthiourea
• Formula: C12 H15 Cl N2 O S
• Calculated formula: C12 H15 Cl N2 O S
• SMILES: S=C(NC(=O)C(C)(C)C)Nc1cccc(c1)Cl
• Title of publication: 1-(3-Chlorophenyl)-3-pivaloylthiourea
• Authors of publication: Shoukat, Noreen; Rauf, M. Khawar; Bolte, Michael; Badshah, Amin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3207 - o3207
• a: 6.1269 ± 0.0002 Å
• b: 10.2848 ± 0.0004 Å
• c: 21.136 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1331.86 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes