Information card for entry 7226321

Structure parameters

• Chemical name: (-)-erythro-N-(N-allylthiocarbamoyl) mefloquine, (11S, 12R)
• Formula: C23 H24 F6 N4 O S
• Calculated formula: C23 H24 F6 N4 O S
• SMILES: c1(cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]([C@H]1CCCCN1C(=S)NCC=C)O.C(#N)C
• Title of publication: Absolute configuration of the antimalarial erythro-mefloquine ‒ Vibrational Circular Dichroism and X-ray diffraction studies of mefloquine and its thiourea derivative
• Authors of publication: Kohout, Michal; Vandenbussche, Jelle; Roller, Alexander; Tůma, Jiří; Bogaerts, Jonathan; Bultinck, Patrick; Herrebout, Wouter; Lindner, Wolfgang
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.7658 ± 0.0001 Å
• b: 15.8201 ± 0.0004 Å
• c: 26.2887 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2397.94 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No