Information card for entry 4028527

Structure parameters

• Formula: C19 H17 N O5 S
• Calculated formula: C19 H17 N O5 S
• SMILES: S1(=O)(=O)Oc2c(C)cccc2C2N1CC=C2C(=O)OCc1ccccc1
• Title of publication: Phosphine-Catalyzed [3 + 2] Cycloaddition of Sulfamate-Derived Cyclic Imines with Allenoate: Synthesis of Sulfamate-Fused Dihydropyrroles
• Authors of publication: Hao Yu; Lei Zhang; Zhilin Yang; Zhen Li; Yan Zhao; Yumei Xiao; Hongchao Guo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8427 - 8436
• a: 12.808 ± 0.003 Å
• b: 11.901 ± 0.002 Å
• c: 24.056 ± 0.007 Å
• α: 90°
• β: 112.72 ± 0.03°
• γ: 90°
• Cell volume: 3382.3 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0964
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No