Information card for entry 4108457

Structure parameters

• Common name: (1S,2S,3S,4R)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl 3,5-dinitrobenzoate
• Chemical name: (1S,2S,3S,4R)-3-hydroxy-2-methyl-3,4-diphenylcyclobutyl 3,5-dinitrobenzoate
• Formula: C24 H20 N2 O7
• Calculated formula: C24 H20 N2 O7
• SMILES: O[C@@]1(c2ccccc2)[C@@H](c2ccccc2)[C@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)[C@H]1C.O[C@]1(c2ccccc2)[C@H](c2ccccc2)[C@@H](OC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)[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: 10.1291 ± 0.001 Å
• b: 13.2035 ± 0.0012 Å
• c: 15.8027 ± 0.0015 Å
• α: 90°
• β: 97.059 ± 0.002°
• γ: 90°
• Cell volume: 2097.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No