Information card for entry 1547628

Structure parameters

• Formula: C16 H10 F6 N4 O2 S
• Calculated formula: C16 H10 F6 N4 O2 S
• SMILES: S=C(Nc1cc(cc(C(F)(F)F)c1)C(F)(F)F)N/N=C/c1ccc(N(=O)=O)cc1
• 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: 12.2715 ± 0.0014 Å
• b: 8.4441 ± 0.001 Å
• c: 16.4877 ± 0.0019 Å
• α: 90°
• β: 93.794 ± 0.004°
• γ: 90°
• Cell volume: 1704.7 ± 0.3 ų
• Cell temperature: 122 ± 2 K
• Ambient diffraction temperature: 122 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: 0.0736
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1435
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No