Information card for entry 2003250

Structure parameters

• Formula: C12 H12 O4
• Calculated formula: C12 H12 O4
• SMILES: O=C1C[C@H](O)[C@@H](C(=C1)c1cccc(c1)O)O
• Title of publication: Microbial Transformation of a Dihydroxybiphenyl
• Authors of publication: Sondossi, M.; Lloyd, B. A.; Bariault, D.; Sylvestre, M.; Simard, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 3
• Pages of publication: 491 - 494
• a: 6.929 ± 0.003 Å
• b: 6.725 ± 0.003 Å
• c: 10.778 ± 0.005 Å
• α: 90°
• β: 99.27 ± 0.04°
• γ: 90°
• Cell volume: 495.7 ± 0.4 ų
• Cell temperature: 235 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.053
• Goodness-of-fit parameter for significantly intense reflections: 2.84
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No