Information card for entry 4500718

Structure parameters

• Common name: D/L-3-phenyllactic acid
• Chemical name: (rac)-2-hydroxy-3-phenylpropionic acid
• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: C(Cc1ccccc1)(C(=O)O)O
• Title of publication: Investigation of Stability and Structure in Three Homochiral and Heterochiral Crystalline Forms of 3-Phenyllactic Acid
• Authors of publication: Navare, Pranoti S.; MacDonald, John C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2422
• a: 8.493 ± 0.0006 Å
• b: 8.5972 ± 0.0007 Å
• c: 11.529 ± 0.0009 Å
• α: 90°
• β: 109.203 ± 0.002°
• γ: 90°
• Cell volume: 794.96 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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 all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No