Information card for entry 2214588

Structure parameters

• Chemical name: 7-Hydroxy-4-methyl-2<i>H</i>-chromen-2-one monohydrate
• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: O=c1oc2c(c(c1)C)ccc(O)c2.O
• Title of publication: 7-Hydroxy-4-methyl-2<i>H</i>-chromen-2-one monohydrate
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Narayana, B.; Samshad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3412 - o3413
• a: 6.9508 ± 0.0005 Å
• b: 11.3074 ± 0.0008 Å
• c: 11.7833 ± 0.0008 Å
• α: 90°
• β: 105.643 ± 0.001°
• γ: 90°
• Cell volume: 891.81 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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 all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes