Information card for entry 7220923

Structure parameters

• Formula: C25 H27 N O3 S
• Calculated formula: C25 H27 N O3 S
• SMILES: S(=O)(=O)(N1CC(C[C@@H]1[C@@H](O)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1CC(C[C@H]1[C@H](O)C)(c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: mCPBA-mediated metal-free intramolecular aminohydroxylation and dioxygenation of unfunctionalized olefins
• Authors of publication: Liu, Gong-Qing; Li, Lin; Duan, Lili; Li, Yue-Ming
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 14.198 ± 0.003 Å
• b: 6.0639 ± 0.0012 Å
• c: 25.178 ± 0.005 Å
• α: 90°
• β: 100.14 ± 0.03°
• γ: 90°
• Cell volume: 2133.8 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No