Information card for entry 2238433

Structure parameters

• Chemical name: Methyl 2-(2,2-dimethyl-3a,6a-dihydrofuro[3,2-<i>d</i>][1,3]dioxol-5-yl)-4-oxo-4<i>H</i>-chromene-3-carboxylate
• Formula: C18 H16 O7
• Calculated formula: C18 H16 O7
• SMILES: COC(=O)c1c(oc2c(c1=O)cccc2)C1=C[C@@H]2[C@H](O1)OC(O2)(C)C
• Title of publication: Methyl 2-(2,2-dimethyl-3a,6a-dihydrofuro[3,2-<i>d</i>][1,3]dioxol-5-yl)-4-oxo-4<i>H</i>-chromene-3-carboxylate
• Authors of publication: Fatima, Zeenat; Srinivasan, Thothadri; Rao, Jonnalagadda Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1310
• a: 6.8875 ± 0.0003 Å
• b: 15.4958 ± 0.0006 Å
• c: 15.9035 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1697.34 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes