Information card for entry 2101905

Structure parameters

• Chemical name: (R)-(+)-3-hydroxy-3-(3'-bromo)phenylpropionic acid
• Formula: C9 H9 Br O3
• Calculated formula: C9 H9 Br O3
• SMILES: Brc1cc([C@H](O)CC(=O)O)ccc1
• Title of publication: Structural and Thermodynamic Relationships Between Optically Active and Racemic Compounds. The Crystal Structures of Optically Active Chloro- and Bromo-Substituted 3-Hydroxy-3-phenylpropionic Acids
• Authors of publication: Sine Larsen; Katalin Marthi
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 803 - 811
• a: 5.802 ± 0.0008 Å
• b: 5.8638 ± 0.0008 Å
• c: 27.345 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 930.3 ± 0.2 ų
• Cell temperature: 122 ± 0.5 K
• Ambient diffraction temperature: 122 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.0854
• Goodness-of-fit parameter for all reflections: 1.085
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No