Information card for entry 8102603

Structure parameters

• Formula: C11 H8 O5
• Calculated formula: C11 H8 O5
• SMILES: c1(=O)c(cc2cccc(c2o1)OC)C(=O)O
• Title of publication: Crystal structure of 8-methoxy-2-oxo-2H-chromene-3-carboxylic acid, C11H8O5
• Authors of publication: Xiaochuan Li; Bingcai Wang; Young-A Son; Jiange Wang; Sheng Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 65
• a: 5.1525 ± 0.0006 Å
• b: 19.922 ± 0.002 Å
• c: 9.4581 ± 0.0011 Å
• α: 90°
• β: 100.468 ± 0.001°
• γ: 90°
• Cell volume: 954.7 ± 0.18 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: 0.0396
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No