Information card for entry 2011262

Structure parameters

• Chemical name: (+)-(2R,3S)-3-Bromo-2-chloro-N,N-diisopropyl-3-phenylpropanamide
• Formula: C15 H21 Br Cl N O
• Calculated formula: C15 H21 Br Cl N O
• SMILES: c1ccccc1[C@H](Br)[C@H](Cl)C(=O)N(C(C)C)C(C)C
• Title of publication: (+)-(2<i>R</i>,3<i>S</i>)-3-Bromo-2-chloro-<i>N</i>,<i>N</i>-diisopropyl-3-phenylpropanamide and (+)-(2<i>R</i>,3<i>S</i>)-3-bromo-2-chloro-<i>N</i>-(4-nitrophenyl)-3-phenylpropanamide
• Authors of publication: Chan, Bun; Wong Leh See, Elicia; Simpson, Jim; Tan, Eng Wui
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 8
• Pages of publication: e354 - e355
• a: 8.8863 ± 0.0019 Å
• b: 8.8863 ± 0.0019 Å
• c: 21.299 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1681.9 ± 0.7 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes