Information card for entry 1573213

Structure parameters

• Formula: C10 H8 Br N O2 S
• Calculated formula: C10 H8 Br N O2 S
• SMILES: Brc1sc(c(c1)C(=C\C(=O)OC)\C)C#N
• Title of publication: Ru(ii)-catalyzed regioselective oxidative Heck reaction with internal olefins that tolerated strongly coordinating heterocycles.
• Authors of publication: Chen, Ci; Zhang, Qiaoya; Huang, Zhiwei; Ouyang, Wensen; Gao, Yang; Luo, Jiye; Liu, Yuan; Huo, Yanping; Chen, Qian; Li, Xianwei
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 47
• Pages of publication: 20064 - 20072
• a: 3.9971 ± 0.0001 Å
• b: 7.0195 ± 0.0002 Å
• c: 40.9871 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1150 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.97 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No