Information card for entry 2228616

Structure parameters

• Chemical name: 8-Benzoyl-7-hydroxy-4-methyl-2<i>H</i>-1-benzopyran-2-one monohydrate
• Formula: C17 H14 O5
• Calculated formula: C17 H14 O5
• SMILES: o1c(=O)cc(c2ccc(O)c(c12)C(=O)c1ccccc1)C.O
• Title of publication: 8-Benzoyl-7-hydroxy-4-methyl-2<i>H</i>-1-benzopyran-2-one monohydrate
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Chen, Xiao-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3183
• a: 14.8912 ± 0.0015 Å
• b: 9.6768 ± 0.0011 Å
• c: 20.644 ± 0.002 Å
• α: 90°
• β: 104.275 ± 0.002°
• γ: 90°
• Cell volume: 2882.9 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes