Information card for entry 2006772

Structure parameters

• Chemical name: 5,7-Dimethoxy-6-hydroxy-4-methylcoumarin
• Formula: C12 H12 O5
• Calculated formula: C12 H12 O5
• SMILES: o1c(=O)cc(c2c(OC)c(O)c(OC)cc12)C
• Title of publication: 6-Hydroxy-5,7-dimethoxy-4-methylcoumarin
• Authors of publication: Singh, Amarjit; Kumar, Rajesh; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 1966 - 1968
• a: 7.2909 ± 0.0008 Å
• b: 8.8019 ± 0.001 Å
• c: 9.5696 ± 0.0011 Å
• α: 66.754 ± 0.002°
• β: 73.835 ± 0.002°
• γ: 77.082 ± 0.002°
• Cell volume: 537.44 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for all reflections: 0.119
• Weighted residual factors for significantly intense reflections: 0.138
• Goodness-of-fit parameter for all reflections: 1.15
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No