Information card for entry 4503778

Structure parameters

• Chemical name: (R)-2-(3-methoxyphenoxy)propanoic acid/ (S)-2-(3-bromophenoxy)propanoic acid
• Formula: C19 H21 Br O7
• Calculated formula: C19 H21 Br O7
• SMILES: OC(=O)[C@H](Oc1cc(OC)ccc1)C.Brc1cc(O[C@H](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: 33.191 ± 0.003 Å
• b: 5.085 ± 0.0005 Å
• c: 11.303 ± 0.001 Å
• α: 90°
• β: 90.605 ± 0.007°
• γ: 90°
• Cell volume: 1907.6 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No