Information card for entry 1548129

Structure parameters

• Formula: C18 H17 N O5 S
• Calculated formula: C18 H17 N O5 S
• SMILES: S1(=O)(=O)Oc2c([C@@H]3OC[C@]4(O[C@H]4CN13)c1ccccc1)cc(cc2)C.S1(=O)(=O)Oc2c([C@H]3OC[C@@]4(O[C@@H]4CN13)c1ccccc1)cc(cc2)C
• Title of publication: Palladium-Catalyzed [5 + 2] Cycloaddition of Vinyloxiranes with Sulfamate-Derived Cyclic Imines To Construct 1,3-Oxazepine Heterocycles.
• Authors of publication: Wu, Yang; Yuan, Chunhao; Wang, Chang; Mao, Biming; Jia, Hao; Gao, Xing; Liao, Jianning; Jiang, Feng; Zhou, Leijie; Wang, Qijun; Guo, Hongchao
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 6268 - 6271
• a: 6.1967 ± 0.0002 Å
• b: 11.195 ± 0.0003 Å
• c: 12.7835 ± 0.0003 Å
• α: 110.691 ± 0.002°
• β: 92.738 ± 0.002°
• γ: 93.838 ± 0.002°
• Cell volume: 825.33 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1207
• 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