Information card for entry 4024795

Structure parameters

• Common name: Oxepines
• Formula: C12 H18 O6
• Calculated formula: C12 H18 O6
• SMILES: O1CC=C([C@@H](O)[C@H]2O[C@@H]3OC(O[C@@H]3[C@@H]12)(C)C)CO
• Title of publication: Synthesis and Conformational Study of Chiral Oxepines: The Baylis-Hillman Reaction and RCM Approach with Sugar Aldehyde
• Authors of publication: Vrushali H. Jadhav; Omprakash P. Bande; Rahul V. Pinjari; Shridhar P. Gejji; Vedavati G. Puranik; Dilip D. Dhavale
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6486 - 6494
• a: 8.8165 ± 0.0005 Å
• b: 11.1574 ± 0.0006 Å
• c: 12.4237 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1222.11 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No