Information card for entry 7245085

Structure parameters

• Formula: C12 H13 F N2 O3 S
• Calculated formula: C12 H13 F N2 O3 S
• SMILES: S1[C@](OC)(C(=O)c2ccc(F)cc2)[C@@H](N=C1N)OC.S1[C@@](OC)(C(=O)c2ccc(F)cc2)[C@H](N=C1N)OC
• Title of publication: Electrochemical enaminone C–H thiolation/C–N amination cascade for thiazole synthesis and its diastereoselective dearomatization
• Authors of publication: Guo, Haijin; Liu, Yunyun; Wen, Chengping; Wan, Jie-Ping
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 13
• Pages of publication: 5058 - 5063
• a: 8.0016 ± 0.0016 Å
• b: 9.3863 ± 0.0019 Å
• c: 18.181 ± 0.004 Å
• α: 90°
• β: 97.48 ± 0.03°
• γ: 90°
• Cell volume: 1353.9 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0491
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No