Information card for entry 4024789

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H15 O2
• SMILES: O[C@H]1C=CC[C@]23[C@H]1C[C@H](C(=C2)C)CC3=O.O[C@@H]1C=CC[C@@]23[C@@H]1C[C@@H](C(=C2)C)CC3=O
• 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: 8.1475 ± 0.0009 Å
• b: 8.2598 ± 0.0017 Å
• c: 8.4 ± 0.001 Å
• α: 79.263 ± 0.013°
• β: 70.219 ± 0.01°
• γ: 80.475 ± 0.012°
• Cell volume: 519.41 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0939
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No