Information card for entry 2233186

Structure parameters

• Chemical name: 1-Benzoyl-3-(4-<i>n</i>-butylphenyl)thiourea
• Formula: C18 H20 N2 O S
• Calculated formula: C18 H20 N2 O S
• SMILES: C(=S)(Nc1ccc(cc1)CCCC)NC(=O)c1ccccc1
• Title of publication: 1-Benzoyl-3-(4-<i>n</i>-butylphenyl)thiourea
• Authors of publication: Rauf, M. Khawar; Ebihara, Masahiro; Badshah, Amin; Imtiaz-ud-Din
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o120
• a: 4.648 ± 0.003 Å
• b: 13.274 ± 0.008 Å
• c: 13.69 ± 0.008 Å
• α: 106.765 ± 0.007°
• β: 90.013 ± 0.006°
• γ: 92.7 ± 0.008°
• Cell volume: 807.8 ± 0.9 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No