Information card for entry 4108455

Structure parameters

• Common name: (1R,2S,3S,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Chemical name: (1R,2S,3S,4S)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl acetate
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O[C@]1([C@@H]([C@@H](OC(=O)C)[C@H]1C)c1ccccc1)c1ccccc1.O[C@@]1([C@H]([C@H](OC(=O)C)[C@@H]1C)c1ccccc1)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: 10.4473 ± 0.0007 Å
• b: 13.6445 ± 0.0009 Å
• c: 11.1454 ± 0.0008 Å
• α: 90°
• β: 91.342 ± 0.001°
• γ: 90°
• Cell volume: 1588.32 ± 0.19 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: 0.096
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1492
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No