Information card for entry 7248007

Structure parameters

• Formula: C17 H16 Cl N3 O3 S
• Calculated formula: C17 H16 Cl N3 O3 S
• SMILES: Clc1nc2c(N(S(=O)(=O)c3ccc(cc3)C)CC2C#N)cc1OCC
• Title of publication: An electron-donor–acceptor complex between two intermediates enables a N–N bond cleavage cascade process to access 2,3-difunctionalized pyridines
• Authors of publication: Liu, Ya-Zhou; Chen, Yu; Wang, Amu; Shen, Zhongke; Zhou, Xueting; Zhang, Jichao; Jian, Yinxiang; Ma, Xiaofeng
• Journal of publication: Green Chemistry
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 4
• Pages of publication: 2280 - 2289
• a: 11.4261 ± 0.0005 Å
• b: 9.6846 ± 0.0004 Å
• c: 16.4306 ± 0.0007 Å
• α: 90°
• β: 103.775 ± 0.004°
• γ: 90°
• Cell volume: 1765.87 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No