Information card for entry 4503784

Structure parameters

• Chemical name: (R)-2-(3-methoxyphenoxy)propanoic acid
• Formula: C10 H14 O5
• Calculated formula: C10 H14 O5
• SMILES: OC(=O)[C@H](Oc1cc(OC)ccc1)C.O
• 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: 7.832 ± 0.002 Å
• b: 6.1604 ± 0.0007 Å
• c: 11.563 ± 0.002 Å
• α: 90°
• β: 96.18 ± 0.02°
• γ: 90°
• Cell volume: 554.65 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No