Information card for entry 2232028

Structure parameters

• Chemical name: 3-(4-Bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-one
• Formula: C21 H17 Br Cl N O
• Calculated formula: C21 H17 Br Cl N O
• SMILES: Brc1ccc(NC(CC(=O)c2ccccc2)c2ccc(Cl)cc2)cc1
• Title of publication: 3-(4-Bromoanilino)-3-(4-chlorophenyl)-1-phenylpropan-1-one
• Authors of publication: Pourayoubi, Mehrdad; Shobeiri, Zohreh; Bruno, Giuseppe; Amiri Rudbari, Hadi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2647
• a: 10.6571 ± 0.0004 Å
• b: 17.2432 ± 0.0006 Å
• c: 10.8602 ± 0.0004 Å
• α: 90°
• β: 113.571 ± 0.002°
• γ: 90°
• Cell volume: 1829.19 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes