Information card for entry 1502223

Structure parameters

• Formula: C30 H25 F6 N3 O3
• Calculated formula: C30 H25 F6 N3 O3
• SMILES: C(F)(F)(F)c1nc2c(cccc2c([C@H]2O[C@@H]2/C(=N\N2C(=O)O[C@H]3[C@]42CC[C@H](C3)C4(C)C)c2ccccc2)c1)C(F)(F)F
• Title of publication: Asymmetric total synthesis of the antimalarial drug (+)-mefloquine hydrochloride via chiral N-amino cyclic carbamate hydrazones.
• Authors of publication: Knight, John D.; Sauer, Scott J.; Coltart, Don M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3118 - 3121
• a: 7.2964 ± 0.0003 Å
• b: 13.4415 ± 0.0006 Å
• c: 27.0296 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2650.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0459
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No