Information card for entry 4503780

Structure parameters

• Chemical name: ( rac) 2-(3-bromophenoxy)propionic acid (polymorph II)
• Formula: C9 H9 Br O3
• Calculated formula: C9 H9 Br O3
• SMILES: Brc1cc(OC(C(=O)O)C)ccc1
• Title of publication: Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(3-Bromophenoxy)propionic Acid and 2-(3-Methoxyphenoxy)propionic Acid
• Authors of publication: Breen, Meghan E.; Tameze, Shella L.; Dougherty, William G.; Kassel, W. Scott; Wheeler, Kraig A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 10
• Pages of publication: 3863
• a: 6.5305 ± 0.0005 Å
• b: 4.7954 ± 0.0003 Å
• c: 29.301 ± 0.002 Å
• α: 90°
• β: 91.773 ± 0.003°
• γ: 90°
• Cell volume: 917.16 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No