Information card for entry 4108458

Structure parameters

• Common name: (1S,2S,3S,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Chemical name: (1S,2S,3S,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O[C@]1(c2ccccc2)[C@@H](c2ccccc2)[C@@H](OC(=O)C)[C@@H]1C.O[C@@]1(c2ccccc2)[C@H](c2ccccc2)[C@H](OC(=O)C)[C@H]1C
• 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: 14.9428 ± 0.0013 Å
• b: 8.5306 ± 0.0007 Å
• c: 24.732 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3152.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No