Information card for entry 2006584

Structure parameters

• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: OC(=C\c1ccccc1)/C(=O)O
• Title of publication: Phenylpyruvic Acid
• Authors of publication: Okabe, Nobuo; Inubushi, Chika
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1449 - 1450
• a: 7.489 ± 0.001 Å
• b: 5.534 ± 0.004 Å
• c: 18.722 ± 0.002 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 775.7 ± 0.6 ų
• Cell temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.07
• Goodness-of-fit parameter for significantly intense reflections: 2.16
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No