Information card for entry 7248008

Structure parameters

• Formula: C24 H25 Br N2 O5 S2
• Calculated formula: C24 H25 Br N2 O5 S2
• SMILES: Brc1cnc2C(S(=O)(=O)c3ccc(cc3)C)CN(S(=O)(=O)c3ccc(cc3)C)c2c1.O=C(C)C
• 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: 8.1423 ± 0.0008 Å
• b: 12.2839 ± 0.0008 Å
• c: 12.9853 ± 0.0009 Å
• α: 92.802 ± 0.006°
• β: 98.268 ± 0.007°
• γ: 103.73 ± 0.007°
• Cell volume: 1243.89 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1004
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No