Information card for entry 4111994

Structure parameters

• Chemical name: 3-anisyl-1,2-diphenyl-4-methylcyclobutanol
• Formula: C24 H24 O2
• Calculated formula: C24 H24 O2
• SMILES: O[C@@]1([C@@H]([C@H]([C@@H]1C)c1ccc(OC)cc1)c1ccccc1)c1ccccc1.O[C@]1([C@H]([C@@H]([C@H]1C)c1ccc(OC)cc1)c1ccccc1)c1ccccc1
• Title of publication: Diastereomer-Differentiating Photochemistry of β-Arylbutyrophenones: Yang Cyclization versus Type II Elimination
• Authors of publication: Nidhi Singhal; Apurba L. Koner; Prasenjit Mal; Paloth Venugopalan; Werner M. Nau; Jarugu Narasimha Moorthy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 14375 - 14382
• a: 6.104 ± 0.005 Å
• b: 9.386 ± 0.005 Å
• c: 32.061 ± 0.005 Å
• α: 90°
• β: 94.516 ± 0.005°
• γ: 90°
• Cell volume: 1831.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No