Information card for entry 2206066

Structure parameters

• Common name: 3-acetyl-7-methoxycoumarin
• Chemical name: 3-acetyl-7-methoxy-2H-1-benzopyran-2-one
• Formula: C12 H10 O4
• Calculated formula: C12 H10 O4
• SMILES: o1c(=O)c(cc2ccc(OC)cc12)C(=O)C
• Title of publication: 3-Acetyl-7-methoxycoumarin
• Authors of publication: Hong-Mei Han; Cheng-Rong Lu; Yong Zhang; De-Chun Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1864 - o1866
• a: 7.1501 ± 0.0006 Å
• b: 8.064 ± 0.0008 Å
• c: 9.685 ± 0.001 Å
• α: 80.247 ± 0.013°
• β: 69.517 ± 0.01°
• γ: 72.896 ± 0.011°
• Cell volume: 498.6 ± 0.09 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes