Information card for entry 4107857

Structure parameters

• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H](C(=O)C[C@@H]2C[C@@H]2C1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H](C(=O)C[C@H]2C[C@H]2C1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Rhodium(I)-Catalyzed Cycloisomerizations of Bicyclobutanes
• Authors of publication: Maciej A. A. Walczak; Peter Wipf
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6924 - 6925
• a: 5.6851 ± 0.0004 Å
• b: 18.5378 ± 0.0017 Å
• c: 16.875 ± 0.0012 Å
• α: 90°
• β: 96.864 ± 0.007°
• γ: 90°
• Cell volume: 1765.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.593
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No