Information card for entry 4108454

Structure parameters

• Common name: (2R,3R)-3-methyl-4-oxo-1,4-diphenylbutan-2-yl acetate
• Chemical name: (2R,3R)-3-methyl-4-oxo-1,4-diphenylbutan-2-yl acetate
• Formula: C19 H20 O3
• Calculated formula: C19 H20 O3
• SMILES: O([C@H](Cc1ccccc1)[C@@H](C)C(=O)c1ccccc1)C(=O)C
• 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: 9.3238 ± 0.0006 Å
• b: 9.8521 ± 0.0006 Å
• c: 17.4034 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.66 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No