Information card for entry 7150743

Structure parameters

• Formula: C17 H20 F8 N2 O2 S
• Calculated formula: C17 H20 F8 N2 O2 S
• SMILES: S(F)(F)(F)(c1cc2nc(cc(c2cc1)[C@H](O)[C@@H]1NCCCC1)C(F)(F)F)(F)F.OC.S(F)(F)(F)(c1cc2nc(cc(c2cc1)[C@@H](O)[C@H]1NCCCC1)C(F)(F)F)(F)F.OC
• Title of publication: Synthesis and biological evaluation of the first pentafluorosulfanyl analogs of mefloquine
• Authors of publication: Wipf, Peter; Mo, Tingting; Geib, Steven J.; Caridha, Diana; Dow, Geoffrey S.; Gerena, Lucia; Roncal, Norma; Milner, Erin E.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 4163 - 4165
• a: 21.098 ± 0.003 Å
• b: 23.909 ± 0.003 Å
• c: 17.404 ± 0.002 Å
• α: 90°
• β: 109.994 ± 0.003°
• γ: 90°
• Cell volume: 8250 ± 1.8 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No