Information card for entry 2233008

Structure parameters

• Chemical name: 7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol monosolvate
• Formula: C20 H20 O5
• Calculated formula: C20 H20 O5
• SMILES: c1(=O)cc(c2ccc(c(c2o1)C(=O)c1cc(ccc1)C)O)C.C(C)O
• Title of publication: 7-Hydroxy-4-methyl-8-(3-methylbenzoyl)-2<i>H</i>-chromen-2-one ethanol monosolvate
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; Chen, Xiao-Yun; Gao, Zhuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3253
• a: 12.4562 ± 0.0006 Å
• b: 10.0341 ± 0.0005 Å
• c: 14.8999 ± 0.0007 Å
• α: 90°
• β: 111.98 ± 0.003°
• γ: 90°
• Cell volume: 1726.93 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1085
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes