Information card for entry 7151819

Structure parameters

• Formula: C17 H18 O3
• Calculated formula: C17 H18 O3
• SMILES: C1(=CC(=O)C(CC1)(C(=O)OC)CC=C)c1ccccc1
• 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: 6.121 ± 0.006 Å
• b: 10.219 ± 0.003 Å
• c: 12.1028 ± 0.0018 Å
• α: 80.995 ± 0.017°
• β: 83.01 ± 0.03°
• γ: 82.18 ± 0.05°
• Cell volume: 736.8 ± 0.8 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: 0.1294
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No