Information card for entry 8105667

Structure parameters

• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• SMILES: Oc1c2c(c(c(OC)c1C)C)COC2=O
• Title of publication: Crystal structure of 7-hydroxy-5-methoxy-4,6-dimethylisobenzofuran-1(3H)-one, C11H12O4
• Authors of publication: Chen, Pei-Wen; Tao, Yi-Wen
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 3
• Pages of publication: 423 - 424
• a: 7.1609 ± 0.0003 Å
• b: 4.6329 ± 0.0002 Å
• c: 30.0028 ± 0.0014 Å
• α: 90°
• β: 96.635 ± 0.004°
• γ: 90°
• Cell volume: 988.7 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.0884
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No