Information card for entry 4503034

Structure parameters

• Chemical name: (R)-2-(2-bromophenoxy)propionic acid/(S)-2-(2-chlorophenoxy)propionic acid
• Formula: C18 H18 Br Cl O6
• Calculated formula: C18 H18 Br Cl O6
• SMILES: Clc1c(O[C@H](C(=O)O)C)cccc1.Brc1c(O[C@@H](C(=O)O)C)cccc1
• Title of publication: Structural Studies of Racemates and Quasiracemates: Chloro, Bromo, and Methyl Adducts of 2-Phenoxypropionic Acid
• Authors of publication: Lineberry, Aaron M.; Benjamin, Ellis T.; Davis, Raymond E.; Kassel, W. Scott; Wheeler, Kraig A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 612
• a: 7.4281 ± 0.0002 Å
• b: 7.7164 ± 0.0002 Å
• c: 16.3508 ± 0.0005 Å
• α: 90°
• β: 93.283 ± 0.001°
• γ: 90°
• Cell volume: 935.66 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 100 ± 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 all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No