Information card for entry 4033263

Structure parameters

• Formula: C20 H26 O8
• Calculated formula: C20 H26 O8
• SMILES: O([C@H]1C([C@@H]2c3c(C1)c(O)ccc3O[C@H](OCC)C2)(C(=O)OC)C(=O)OC)CC.O([C@@H]1C([C@H]2c3c(C1)c(O)ccc3O[C@@H](OCC)C2)(C(=O)OC)C(=O)OC)CC
• Title of publication: Regioselective Synthesis of Bicyclic and Polycyclic Systems by Cycloaddition Reactions of Alkenyl p-Benzoquinones
• Authors of publication: Bisht, Shweta; Rani, Rashmi; Peddinti, Rama Krishna
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2017
• a: 10.377 ± 0.005 Å
• b: 22.737 ± 0.005 Å
• c: 8.394 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.551 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1925.4 ± 1.5 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: 0.1162
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.2172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.263
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No