Information card for entry 7135440

Structure parameters

• Formula: C16 H19 N O4 S
• Calculated formula: C16 H19 N O4 S
• Title of publication: Tunable regioselectivity for C-H alkynylation of weakly coordinating amides that tolerated strongly coordinating heterocycles.
• Authors of publication: Liu, Bifu; Zhang, Qiaoya; Zhang, Jun; Huang, Aidong; Zhong, Hulin; Feng, Kejun; Gao, Yang; Huo, Yanping; Chen, Qian; Li, Xianwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2026
• Journal volume: 62
• Journal issue: 23
• Pages of publication: 6373 - 6377
• a: 6.9274 ± 0.0005 Å
• b: 21.8077 ± 0.0016 Å
• c: 20.0653 ± 0.0015 Å
• α: 90°
• β: 95.639 ± 0.004°
• γ: 90°
• Cell volume: 3016.6 ± 0.4 ų
• Cell temperature: 170 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No