Information card for entry 4108456

Structure parameters

• Common name: (1R,2S,3S,4R)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Chemical name: (1R,2S,3S,4R)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O(C(=O)C)[C@H]1[C@H]([C@](O)(c2ccccc2)[C@H]1C)c1ccccc1.O(C(=O)C)[C@@H]1[C@@H]([C@@](O)(c2ccccc2)[C@@H]1C)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: 10.3587 ± 0.0013 Å
• b: 5.9712 ± 0.0007 Å
• c: 13.2278 ± 0.0016 Å
• α: 90°
• β: 103.415 ± 0.002°
• γ: 90°
• Cell volume: 795.87 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No