Information card for entry 1547630

Structure parameters

• Formula: C18 H13 F6 N3 O2 S
• Calculated formula: C18 H13 F6 N3 O2 S
• SMILES: S=C(N/N=C/c1ccc(C(=O)OC)cc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Thiosemicarbazone organocatalysis: tetrahydropyranylation and 2-deoxygalactosylation reactions and kinetics-based mechanistic investigation
• Authors of publication: Larsen, Dennis; Langhorn, Line M.; Akselsen, Olivia M.; Nielsen, Bjarne E.; Pittelkow, Michael
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 12.2731 ± 0.0016 Å
• b: 9.2592 ± 0.0014 Å
• c: 16.18 ± 0.003 Å
• α: 90°
• β: 91.897 ± 0.005°
• γ: 90°
• Cell volume: 1837.7 ± 0.5 ų
• Cell temperature: 100 ± 30 K
• Ambient diffraction temperature: 100 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: 0.0447
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No