Information card for entry 1548130

Structure parameters

• Formula: C12 H13 N O4 S
• Calculated formula: C12 H13 N O4 S
• SMILES: S1(=O)(=O)Oc2c([C@@H]3OC[C@H](N13)C=C)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: 5.7561 ± 0.0012 Å
• b: 10.135 ± 0.002 Å
• c: 20.636 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1203.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0799
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No