Information card for entry 2010291

Structure parameters

• Chemical name: 7-Hydroxy-4-methylcoumarin monohydrate
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: Oc1ccc2c(c1)oc(=O)cc2C.O
• Title of publication: 7-Hydroxy-4-methylcoumarin monohydrate
• Authors of publication: Jasinski, Jerry P.; Woudenberg, Richard C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 12
• Pages of publication: 1952 - 1953
• a: 7.106 ± 0.002 Å
• b: 11.335 ± 0.002 Å
• c: 11.817 ± 0.002 Å
• α: 90°
• β: 105.3 ± 0.01°
• γ: 90°
• Cell volume: 918.1 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.045
• Goodness-of-fit parameter for significantly intense reflections: 1.741
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No