Information card for entry 2231113

Structure parameters

• Chemical name: 1-(4-Chlorobenzoyl)-3-cyclohexyl-3-methylthiourea
• Formula: C15 H19 Cl N2 O S
• Calculated formula: C15 H19 Cl N2 O S
• SMILES: S=C(NC(=O)c1ccc(Cl)cc1)N(C1CCCCC1)C
• Title of publication: 1-(4-Chlorobenzoyl)-3-cyclohexyl-3-methylthiourea
• Authors of publication: Al-abbasi, Aisha A.; Yamin, Bohari M.; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o1891
• a: 5.042 ± 0.002 Å
• b: 11.368 ± 0.004 Å
• c: 15.139 ± 0.006 Å
• α: 69.865 ± 0.007°
• β: 82.698 ± 0.008°
• γ: 80.702 ± 0.008°
• Cell volume: 801.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes