Information card for entry 2005604

Structure parameters

• Chemical name: 8,3'-methylene[7-acetoxy-4-methyl-2H-1-benzopyran-2-one] [4''-methyl-2''H- 1''-pyran-2''-one(5',6':6'',5'')-2'H-1'-benzopyran-2'-one]
• Formula: C26 H18 O8
• Calculated formula: C26 H18 O8
• SMILES: o1c(=O)cc(c2ccc(OC(=O)C)c(Cc3c(=O)oc4ccc5c(oc(=O)cc5C)c4c3)c12)C
• Title of publication: The Acetyl Derivative of a Novel Fries Rearrangement Product
• Authors of publication: Jain, S. C.; Talwar, S.; Kumar, R.; Babu, B. R.; Errington, W.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 11
• Pages of publication: 2775 - 2777
• a: 13.63 ± 0.005 Å
• b: 10.897 ± 0.004 Å
• c: 14.546 ± 0.004 Å
• α: 90°
• β: 90.08 ± 0.03°
• γ: 90°
• Cell volume: 2160.5 ± 1.3 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.1172
• Weighted residual factors for significantly intense reflections: 0.0954
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No