Information card for entry 7110052

Structure parameters

• Formula: C21 H13 Br F N O8 S2
• Calculated formula: C21 H13 Br F N O8 S2
• SMILES: Brc1ccc(C(=O)O[C@@H](C2(S(=O)(=O)c3c(S2(=O)=O)cccc3)F)c2cc(N(=O)=O)ccc2)cc1
• Title of publication: Enantioselective monofluoromethylation of aldehydes with 2-fluoro-1,3-benzodithiole-1,1,3,3-tetraoxide catalyzed by a bifunctional cinchona alkaloid-derived thiourea-titanium complex
• Authors of publication: Hai Ma; Kohei Matsuzaki; Yu-Dong Yang; Etsuko Tokunaga; Daisuke Nakane; Tomohiro Ozawa; Hideki Masuda; Norio Shibata
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 11206
• a: 8.3933 ± 0.0017 Å
• b: 10.672 ± 0.002 Å
• c: 13.178 ± 0.003 Å
• α: 90°
• β: 101.288 ± 0.003°
• γ: 90°
• Cell volume: 1157.6 ± 0.4 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No