Information card for entry 1519151

Structure parameters

• Formula: C9 H10 O3
• Calculated formula: C9 H10 O3
• SMILES: O(CC)C(=O)c1ccc(O)cc1
• Title of publication: C9H10O3
• Authors of publication: McCalman, Lesley; Hibbs, Dai. E.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1994
• Pages of publication: 818
• a: 11.336 ± 0.009 Å
• b: 12.996 ± 0.003 Å
• c: 11.379 ± 0.002 Å
• α: 90°
• β: 108.85 ± 0.04°
• γ: 90°
• Cell volume: 1586.5 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No