Information card for entry 2233018

Structure parameters

• Chemical name: 8-Acetyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
• Formula: C14 H12 O5
• Calculated formula: C14 H12 O5
• SMILES: CC(=O)Oc1ccc2c(c1C(=O)C)oc(=O)cc2C
• Title of publication: 8-Acetyl-4-methyl-2-oxo-2<i>H</i>-chromen-7-yl acetate
• Authors of publication: Yang, Shu-Ping; Han, Li-Jun; He, Xin-Ran; Chen, Li-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3382
• a: 8.198 ± 0.003 Å
• b: 8.504 ± 0.003 Å
• c: 9.644 ± 0.003 Å
• α: 90.213 ± 0.004°
• β: 97.761 ± 0.004°
• γ: 111.686 ± 0.004°
• Cell volume: 618 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes