Information card for entry 4503035

Structure parameters

• Chemical name: (R)-2-(2-bromophenoxy)propionic acid/(S)-2-(2-methyl)propionic acid
• Formula: C19 H21 Br O6
• Calculated formula: C19 H21 Br O6
• SMILES: OC(=O)[C@H](Oc1c(cccc1)Br)C.OC(=O)[C@@H](Oc1c(C)cccc1)C
• 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: 7.3844 ± 0.0003 Å
• b: 7.8299 ± 0.0004 Å
• c: 16.409 ± 0.0008 Å
• α: 90°
• β: 93.838 ± 0.003°
• γ: 90°
• Cell volume: 946.63 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No