Information card for entry 4108453

Structure parameters

• Common name: (1S,2S,3R,4S)-3-methoxy-2-methyl-1,4-diphenylcyclobutanol
• Chemical name: (1S,2S,3R,4S)-3-methoxy-2-methyl-1,4-diphenylcyclobutanol
• Formula: C18 H20 O2
• Calculated formula: C18 H20 O2
• SMILES: O([C@@H]1[C@@H]([C@](O)([C@H]1c1ccccc1)c1ccccc1)C)C.O[C@@]1([C@@H]([C@H](OC)[C@H]1c1ccccc1)C)c1ccccc1
• Title of publication: Intramolecular O-H...O Hydrogen-Bond-Mediated Reversal in the Partitioning of Conformationally Restricted Triplet 1,4-Biradicals and Amplification of Diastereodifferentiation in Their Lifetimes
• Authors of publication: Jarugu Narasimha Moorthy; Subhas Samanta; Apurba L. Koner; Satyajit Saha; Werner M. Nau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 13608 - 13617
• a: 24.824 ± 0.003 Å
• b: 9.6318 ± 0.0009 Å
• c: 26.586 ± 0.002 Å
• α: 90°
• β: 104.671 ± 0.003°
• γ: 90°
• Cell volume: 6149.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No