Information card for entry 2216450

Structure parameters

• Chemical name: Methyl 6-acetyl-l,4-benzodioxine-2-carboxylate
• Formula: C12 H10 O5
• Calculated formula: C12 H10 O5
• SMILES: O1C(=COc2cc(ccc12)C(=O)C)C(=O)OC
• Title of publication: Methyl 6-acetyl-1,4-benzodioxine-2-carboxylate
• Authors of publication: Ding, Yu; Yao, Guangmin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4799 - o4799
• a: 7.2282 ± 0.0011 Å
• b: 25.147 ± 0.004 Å
• c: 5.9639 ± 0.0009 Å
• α: 90°
• β: 103.598 ± 0.003°
• γ: 90°
• Cell volume: 1053.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes