Information card for entry 7153184

Structure parameters

• Formula: C18 H18 Cl F3 N3 O S2
• Calculated formula: C18 H18 Cl F3 N3 O S2
• SMILES: FC(F)(F)[C@H](c1c(C)n2cc(c3cccc(c3)Cl)nc2s1)N=S(C(C)(C)C)=O
• Title of publication: Asymmetric Mannich reactions of imidazo[2,1-b]thiazole-derived nucleophiles with (SS)-N-tert-butanesulfinyl (3,3,3)-trifluoroacetaldimine.
• Authors of publication: Mei, Haibo; Xie, Chen; Wu, Lingmin; Soloshonok, Vadim A.; Han, Jianlin; Pan, Yi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 46
• Pages of publication: 8018 - 8021
• a: 7.392 ± 0.0011 Å
• b: 10.7494 ± 0.0015 Å
• c: 25.7003 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2042.1 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No