Information card for entry 8100536

Structure parameters

• Common name: 2-Hydroxy-3-phenylbutyric acid
• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O[C@@H]([C@@H](C)c1ccccc1)C(=O)O.O[C@H]([C@H](C)c1ccccc1)C(=O)O
• Title of publication: Crystal structure of erythro-2-hydroxy-3-phenylbutyric acid, C~6~H~5~CH (CH~3~)CH(OH)COOH
• Authors of publication: Ludwig, Rainer; Lentz, Dieter
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2002
• Journal volume: 217
• Journal issue: 1
• Pages of publication: 59 - 60
• a: 8.427 ± 0.002 Å
• b: 5.967 ± 0.002 Å
• c: 18.008 ± 0.002 Å
• α: 90°
• β: 90.43 ± 0.02°
• γ: 90°
• Cell volume: 905.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0811
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No