Information card for entry 4033261

Structure parameters

• Formula: C17 H16 O7
• Calculated formula: C17 H16 O7
• SMILES: O1C(=C[C@@H]2C(C=C3C(=O)C=CC(=O)[C@@H]3[C@H]12)(C(=O)OC)C(=O)OC)C.O1C(=C[C@H]2C(C=C3C(=O)C=CC(=O)[C@H]3[C@@H]12)(C(=O)OC)C(=O)OC)C
• 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: 7.7348 ± 0.0017 Å
• b: 11.031 ± 0.002 Å
• c: 18.97 ± 0.004 Å
• α: 90°
• β: 99.071 ± 0.007°
• γ: 90°
• Cell volume: 1598.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.2126
• Residual factor for significantly intense reflections: 0.1334
• Weighted residual factors for significantly intense reflections: 0.375
• Weighted residual factors for all reflections included in the refinement: 0.4194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.316
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No