Information card for entry 1548680

Structure parameters

• Chemical name: 3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
• Formula: C19 H14 O5
• Calculated formula: C19 H14 O5
• SMILES: O=C(c1ccccc1)c1c(=O)oc2c(c1C)ccc(OC(=O)C)c2
• Title of publication: 3-Benzoyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
• Authors of publication: Cao, Yi; Mai, Wenpeng; Yuan, Jinwei
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180015
• a: 9.1617 ± 0.0002 Å
• b: 10.2307 ± 0.0003 Å
• c: 16.8581 ± 0.0005 Å
• α: 90°
• β: 92.812 ± 0.003°
• γ: 90°
• Cell volume: 1578.22 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 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: 0.0563
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1288
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes