Information card for entry 2209114

Structure parameters

• Chemical name: 1-(3-Bromophenyl)-3-[3-(4-isobutylphenyl)propanoyl]thiourea
• Formula: C20 H23 Br N2 O S
• Calculated formula: C20 H23 Br N2 O S
• SMILES: Brc1cc(NC(=S)NC(=O)C(C)c2ccc(cc2)CC(C)C)ccc1
• Title of publication: 1-(3-Bromophenyl)-3-[3-(4-isobutylphenyl)propanoyl]thiourea
• Authors of publication: Saeed, Aamer; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2528 - o2530
• a: 14.4471 ± 0.0008 Å
• b: 7.7226 ± 0.0004 Å
• c: 17.4659 ± 0.001 Å
• α: 90°
• β: 92.406 ± 0.001°
• γ: 90°
• Cell volume: 1946.94 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes