Information card for entry 4028958

Structure parameters

• Formula: C15 H20 O3
• Calculated formula: C15 H20 O3
• SMILES: O1CCOC21C[C@@H]1C=C[C@@]32CC=CC[C@H](O)[C@H]3C1.O1CCOC21C[C@H]1C=C[C@]32CC=CC[C@@H](O)[C@@H]3C1
• Title of publication: Diels‒Alder Cycloaddition and Ring-Closing Metathesis: A Versatile, Stereoselective, and General Route to Embellished Bridged Bicyclic Systems, Carbocyclic Framework of Secoatisanes, and Homologues
• Authors of publication: Singh, Vishwakarma; Sahu, Pramod K.; Sahu, Bharat C.; Mobin, Shaikh M.
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 16
• Pages of publication: 6092 - 6104
• a: 8.424 ± 0.003 Å
• b: 23.69 ± 0.05 Å
• c: 25.474 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5084 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0992
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.0526
• Goodness-of-fit parameter for all reflections included in the refinement: 0.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4024790
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No