Information card for entry 2228758

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-butanoylthiourea
• Formula: C11 H13 Br N2 O S
• Calculated formula: C11 H13 Br N2 O S
• SMILES: CCCC(=O)NC(=S)Nc1ccc(cc1)Br
• Title of publication: 1-(4-Bromophenyl)-3-butanoylthiourea
• Authors of publication: Saeed, Sohail; Rashid, Naghmana; Jasinski, Jerry P.; Butcher, Ray J.; Shoaib, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o46
• a: 6.1746 ± 0.0003 Å
• b: 10.7883 ± 0.0004 Å
• c: 19.645 ± 0.0008 Å
• α: 87.719 ± 0.003°
• β: 81.557 ± 0.004°
• γ: 76.047 ± 0.004°
• Cell volume: 1256.23 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes