Information card for entry 2103853

Structure parameters

• Chemical name: R-(+)-2-phenoxypropionic acid (n-alkanes)
• Formula: C11 H10 O3
• Calculated formula: C11 H10 O3
• SMILES: O(c1ccccc1)[C@H](C)C(=O)O.O(c1ccccc1)[C@H](C)C(=O)O.[CH2]CC[CH2]
• Title of publication: Hydrogen bonding in enantiomeric <i>versus</i> racemic mono-carboxylic acids; a case study of 2-phenoxypropionic acid
• Authors of publication: Sørensen, Henning Osholm; Larsen, Sine
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: 132 - 140
• a: 25.51 ± 0.003 Å
• b: 5.2248 ± 0.0008 Å
• c: 7.6494 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1019.5 ± 0.2 ų
• Cell temperature: 122.4 ± 0.5 K
• Ambient diffraction temperature: 122.4 ± 0.5 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No