Information card for entry 7151818

Structure parameters

• Formula: C19 H22 O3
• Calculated formula: C19 H22 O3
• SMILES: O(C(=O)[C@]12CC[C@@]3(C[C@H](CCC1)[C@@H]3C2=O)c1ccccc1)C.O(C(=O)[C@@]12CC[C@]3(C[C@@H](CCC1)[C@H]3C2=O)c1ccccc1)C
• Title of publication: Photochemical [2 + 2] cycloaddition reactions of 6-alkenyl-3-phenylcyclohex-2-en-1-ones: using biradical conformation control to account for exceptions to the "rule of five".
• Authors of publication: Bradley, Stephen A.; Bresnan, Brian J.; Draper, Sylvia M.; Geraghty, Niall W. A.; Jeffares, Mark; McCabe, Thomas; McMurry, T Brian H; O'Brien, John E
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2959 - 2968
• a: 6.6266 ± 0.0007 Å
• b: 10.1023 ± 0.001 Å
• c: 12.3043 ± 0.0011 Å
• α: 90.769 ± 0.008°
• β: 96.613 ± 0.01°
• γ: 103.792 ± 0.008°
• Cell volume: 793.91 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No