Information card for entry 4113691

Structure parameters

• Chemical name: 1-tert-butyl-endo-2-(4-cyanophenyl)-5-phenylbicyclo[3.1.0]hexan-3-one
• Formula: C22 H24 O
• Calculated formula: C22 H24 O
• SMILES: O=C1[C@@H](c2ccccc2)[C@@]2([C@](C1)(C2)c1ccccc1)C(C)(C)C.O=C1[C@H](c2ccccc2)[C@]2([C@@](C1)(C2)c1ccccc1)C(C)(C)C
• Title of publication: An Experimental and Theoretical Study of the Type C Enone Rearrangement: Mechanistic and Exploratory Organic Photochemistry1
• Authors of publication: Howard E. Zimmerman; Evgueni E. Nesterov
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 5422 - 5430
• a: 10.2034 ± 0.0009 Å
• b: 6.8456 ± 0.0006 Å
• c: 25.029 ± 0.002 Å
• α: 90°
• β: 100.168 ± 0.002°
• γ: 90°
• Cell volume: 1720.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No