Information card for entry 7151817

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O(C(=O)[C@@]12C(=O)[C@@H]3[C@@H](C[C@@]3(CC1)c1ccccc1)CC2)C.O(C(=O)[C@]12C(=O)[C@H]3[C@H](C[C@]3(CC1)c1ccccc1)CC2)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: 6.6572 ± 0.0009 Å
• b: 9.8399 ± 0.0008 Å
• c: 12.3209 ± 0.0015 Å
• α: 102.795 ± 0.008°
• β: 99.112 ± 0.011°
• γ: 105.356 ± 0.009°
• Cell volume: 738.47 ± 0.16 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: 0.1289
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No