Information card for entry 4035077

Structure parameters

• Formula: C28 H33 N O5 S
• Calculated formula: C28 H33 N O5 S
• SMILES: S(=O)(=O)(O[C@H]1CC[C@H](O)[C@@H]([C@@H]1O)N(Cc1ccccc1)[C@@H](c1ccccc1)C)c1ccc(C)cc1
• Title of publication: Diastereoselective Ammonium-Directed Epoxidation in the Asymmetric Syntheses of Dihydroconduramines (+)-C-2, (-)-C-2, (+)-D-2, (+)-E-2, (+)-F-2, and (-)-F-2.
• Authors of publication: Da Silva Pinto, Solange; Davies, Stephen G.; Fletcher, Ai M.; Roberts, Paul M.; Thomson, James E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9939 - 9957
• a: 6.09911 ± 0.00009 Å
• b: 19.8667 ± 0.0003 Å
• c: 20.5517 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2490.23 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No