Information card for entry 4024791

Structure parameters

• Formula: C14 H18 O2
• Calculated formula: C14 H18 O2
• SMILES: O[C@@H]1CC=CC[C@@]23[C@@H]1C[C@@H](C(=C2)C)CC3=O.O[C@H]1CC=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: 8.174 ± 0.0016 Å
• b: 8.424 ± 0.0006 Å
• c: 8.571 ± 0.0007 Å
• α: 98.169 ± 0.007°
• β: 100.674 ± 0.01°
• γ: 90.637 ± 0.01°
• Cell volume: 573.66 ± 0.13 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: 0.042
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No