Information card for entry 7158794

Structure parameters

• Formula: C19 H19 N O4 S
• Calculated formula: C19 H19 N O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)CC1(C(=O)N(c2ccccc2)CC1=O)C
• Title of publication: Cyclization/hydrolysis of 1,5-enenitriles initiated by sulfonyl radicals in the aqueous phase in the presence of the I2/TBHP system
• Authors of publication: Hu, Sen-Jie; Jiang, Li-Lin; Qiu, Hui; Luo, Chun-Mei; Guan, Yu-Tao; Li, Long; Dong, Youren; Lei, Ke-Wei; Wei, Wen-Ting
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 14.0585 ± 0.0009 Å
• b: 6.5274 ± 0.0003 Å
• c: 19.2202 ± 0.0011 Å
• α: 90°
• β: 106.051 ± 0.002°
• γ: 90°
• Cell volume: 1694.99 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No