Information card for entry 4503782

Structure parameters

• Chemical name: (±)-2-(3-methoxyphenoxy)propanoic acid
• Formula: C10 H12 O4
• Calculated formula: C10 H12 O4
• SMILES: OC(=O)C(Oc1cc(OC)ccc1)C
• 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: 13.9238 ± 0.0013 Å
• b: 8.0603 ± 0.0005 Å
• c: 17.796 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1997.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No