Information card for entry 2010351

Structure parameters

• Formula: C10 H10 Br Cl O2
• Calculated formula: C10 H10 Br Cl O2
• SMILES: COC(=O)[C@@H](Cl)[C@@H](Br)c1ccccc1
• Title of publication: Homochiral Methyl (2R,3S)-2-Chloro-3-bromo-3-phenylpropanoate
• Authors of publication: Shaw, Joanne P.; Tan, Eng Wui; Blackman, Allan G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Pages of publication: 134 - 135
• a: 8.677 ± 0.002 Å
• b: 9.438 ± 0.002 Å
• c: 13.504 ± 0.003 Å
• α: 90°
• β: 96.45 ± 0.03°
• γ: 90°
• Cell volume: 1098.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1064
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No