Information card for entry 7127896

Structure parameters

• Formula: C18 H16 N2 O5 S
• Calculated formula: C18 H16 N2 O5 S
• SMILES: S(=O)(=O)(N1C(=C)[C@@H]2O[C@@]2(C1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C.S(=O)(=O)(N1C(=C)[C@H]2O[C@]2(C1)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
• Title of publication: The reaction of prop-2-ynylsulfonium salts and sulfonyl-protected β-amino ketones to epoxide-fused 2-methylenepyrrolidines and S-containing pyrroles.
• Authors of publication: Jia, Tingting; Zeng, Gongruixue; Zhang, Chong; Zeng, Linghui; Zheng, Wenya; Li, Siyao; Wu, Keyi; Shao, Jiaan; Zhang, Jiankang; Zhu, Huajian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 21
• Pages of publication: 2657 - 2660
• a: 8.243 ± 0.0002 Å
• b: 28.1258 ± 0.0008 Å
• c: 7.5353 ± 0.0002 Å
• α: 90°
• β: 105.165 ± 0.001°
• γ: 90°
• Cell volume: 1686.15 ± 0.08 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 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: 0.0393
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No