Information card for entry 4036081

Structure parameters

• Formula: C9 H18 F3 N O3 S3 Si
• Calculated formula: C9 H18 F3 N O3 S3 Si
• SMILES: S1C(SC[Si](C)(C)C)=[N+](C)CC1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Photoredox Reaction of 2-Mercaptothiazolinium Salts with Silyl Enol Ethers.
• Authors of publication: Zemtsov, Artem A.; Ashirbaev, Salavat S.; Levin, Vitalij V.; Kokorekin, Vladimir A.; Korlyukov, Alexander A.; Dilman, Alexander D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.89 ± 0.002 Å
• b: 10.577 ± 0.002 Å
• c: 12.0978 ± 0.0018 Å
• α: 90°
• β: 96.57 ± 0.003°
• γ: 90°
• Cell volume: 1638.6 ± 0.5 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0443
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No