Information card for entry 7153191

Structure parameters

• Formula: C19 H17 N O5 S
• Calculated formula: C19 H17 N O5 S
• SMILES: S1(=O)(=O)Oc2ccccc2C2=C[C@H]([C@@H](N12)c1ccccc1)C(=O)OCC.S1(=O)(=O)Oc2ccccc2C2=C[C@@H]([C@H](N12)c1ccccc1)C(=O)OCC
• Title of publication: Phosphine-catalyzed [3 + 2] cycloaddition of Morita-Baylis-Hillman carbonates with sulfamate-derived cyclic imines.
• Authors of publication: Zhang, Lei; Yu, Hao; Yang, Zhilin; Liu, Honglei; Li, Zhen; Guo, Junhong; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 47
• Pages of publication: 8235 - 8240
• a: 10.341 ± 0.002 Å
• b: 10.832 ± 0.002 Å
• c: 15.797 ± 0.003 Å
• α: 90°
• β: 100.2 ± 0.03°
• γ: 90°
• Cell volume: 1741.5 ± 0.6 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: 0.0568
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.226
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No