Information card for entry 2200761

Structure parameters

• Common name: alloevodionol methyl ether
• Chemical name: 1-(5,7-dimethoxy-2,2-dimethyl-2H-1-benzopyran-8-yl)-ethanone
• Formula: C15 H18 O4
• Calculated formula: C15 H18 O4
• SMILES: O1C(C=Cc2c(OC)cc(OC)c(c12)C(=O)C)(C)C
• Title of publication: Alloevodionol methyl ether
• Authors of publication: Graham Smith; Ertong Wang; John P. Bartley; Raymond C. Bott
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1111 - o1112
• a: 7.2233 ± 0.0019 Å
• b: 10.354 ± 0.003 Å
• c: 18.825 ± 0.002 Å
• α: 90°
• β: 91.334 ± 0.019°
• γ: 90°
• Cell volume: 1407.5 ± 0.6 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: 0.1645
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No