Information card for entry 1514209

Structure parameters

• Formula: C28 H33 N3 O9 S2
• Calculated formula: C28 H33 N3 O9 S2
• SMILES: S(=O)(=O)(N[C@@H]1CC[C@@H](N(S(=O)(=O)c2ccc(C)cc2)C1)[C@@H](OC(=O)C)c1ccccc1)c1ccc(N(=O)=O)cc1.OC
• Title of publication: N-Bromosuccinimide-Induced Aminocyclization-Aziridine Ring-Expansion Cascade: An Asymmetric and Highly Stereoselective Approach toward the Synthesis of Azepane.
• Authors of publication: Zhou, Jing; Yeung, Ying-Yeung
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 2134 - 2137
• a: 29.758 ± 0.003 Å
• b: 6.786 ± 0.0007 Å
• c: 16.7258 ± 0.0018 Å
• α: 90°
• β: 117.029 ± 0.003°
• γ: 90°
• Cell volume: 3008.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No