Information card for entry 7243278

Structure parameters

• Formula: C22 H17 F3 O3 S2
• Calculated formula: C22 H17 F3 O3 S2
• SMILES: FC(F)(F)S(=O)(=O)[O-].[S+](C#Cc1c(cccc1)C)(c1ccccc1)c1ccccc1
• Title of publication: Continuous-flow processes for the S-alkynylation of cysteine-containing peptides and thioglycosides under catalyst-free, oxidant-free and mild conditions
• Authors of publication: Qin, Long-Zhou; Yuan, Xin; Liu, Jie; Wu, Meng-Yu; Sun, Qi; Duan, Xiu; Zhang, Xin-Peng; Qiu, Jiang-Kai; Guo, Kai
• Journal of publication: Green Chemistry
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 17
• Pages of publication: 6598 - 6603
• a: 8.0894 ± 0.0008 Å
• b: 8.6805 ± 0.0009 Å
• c: 16.3072 ± 0.0015 Å
• α: 80.083 ± 0.002°
• β: 79.077 ± 0.001°
• γ: 79.493 ± 0.001°
• Cell volume: 1094.2 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.131
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2679
• Weighted residual factors for all reflections included in the refinement: 0.3079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No