Information card for entry 4022780

Structure parameters

• Common name: BiCyclononane
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: O1[C@@]2(C[C@H](c3c4C(=O)OCc4c(O)cc13)[C@@H](CC2)C(=C)C)C.O1[C@]2(C[C@@H](c3c4C(=O)OCc4c(O)cc13)[C@H](CC2)C(=C)C)C
• Title of publication: A Facile Phenol-Driven Intramolecular Diastereoselective Thermal/Base-Catalyzed Dipolar [2 + 2] Annulation Reactions: An Easy Access to Complex Bioactive Natural and Unnatural Benzopyran Congeners
• Authors of publication: Mukulesh Mondal; Vedavati G. Puranik; Narshinha P. Argade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2068 - 2076
• a: 10.1385 ± 0.0007 Å
• b: 11.8567 ± 0.0008 Å
• c: 13.1736 ± 0.0009 Å
• α: 90°
• β: 97.779 ± 0.001°
• γ: 90°
• Cell volume: 1569.01 ± 0.19 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No