Information card for entry 2013319

Structure parameters

• Chemical name: ethyl 2-formamido-2-(3-bromobenzyl)-3-(3-bromophenyl)propanoate
• Formula: C19 H19 Br2 N O3
• Calculated formula: C19 H19 Br2 N O3
• SMILES: O=CNC(C(=O)OCC)(Cc1cccc(c1)Br)Cc1cccc(c1)Br
• Title of publication: Ethyl 2-formamido-2-(4-iodobenzyl)-3-(4-iodophenyl)propionate and ethyl 2-(3-bromobenzyl)-3-(3-bromophenyl)-2-formamidopropionate
• Authors of publication: Lakshminarasimhan Damodharan; Vasantha Pattabhi; Manoranjan Behera; Sambasivarao Kotha
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o216 - o218
• a: 11.38 ± 0.003 Å
• b: 14.867 ± 0.003 Å
• c: 12.525 ± 0.003 Å
• α: 90°
• β: 110.431 ± 0.004°
• γ: 90°
• Cell volume: 1985.8 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes