Information card for entry 7244084

Structure parameters

• Formula: C33 H28 N2 O4 S
• Calculated formula: C33 H28 N2 O4 S
• SMILES: S(=O)(=O)(N1[C@H](c2ccccc2)[C@@](C(=O)c2ccccc2)([C@@H](C1)CC(=O)c1ccccc1)C#N)c1ccc(cc1)C.S(=O)(=O)(N1[C@@H](c2ccccc2)[C@](C(=O)c2ccccc2)([C@H](C1)CC(=O)c1ccccc1)C#N)c1ccc(cc1)C
• Title of publication: Phosphine-catalyzed [3 + 2] annulation of β-sulfonamido-substituted enones with trans-α-cyano-α,β-unsaturated ketones for the synthesis of highly substituted pyrrolidines
• Authors of publication: Gao, Zhenzhen; Xie, Lei; Ji, Lusha; Ma, Xin; Li, Xiaojing; Liu, Honglei; Guo, Hongchao
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 63
• Pages of publication: 40136 - 40139
• a: 9.7583 ± 0.0003 Å
• b: 21.2841 ± 0.0007 Å
• c: 13.5807 ± 0.0004 Å
• α: 90°
• β: 92.287 ± 0.002°
• γ: 90°
• Cell volume: 2818.42 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No