Information card for entry 4024788

Structure parameters

• Formula: C20 H20 O4
• Calculated formula: C20 H20 O4
• SMILES: O=C1[C@]2(OC2)[C@H]2C=C[C@@]1([C@H]1[C@@H]2[C@@]2(OC2)C(=O)C(=C1)CC=C)CC=C.O=C1[C@@]2(OC2)[C@@H]2C=C[C@]1([C@@H]1[C@H]2[C@]2(OC2)C(=O)C(=C1)CC=C)CC=C
• 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: 8.663 ± 0.002 Å
• b: 9.548 ± 0.003 Å
• c: 10.915 ± 0.003 Å
• α: 90.92 ± 0.02°
• β: 94.53 ± 0.02°
• γ: 116.86 ± 0.03°
• Cell volume: 801.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No