Information card for entry 4032815

Structure parameters

• Chemical name: (1S,2R,4S,5R)-2-((S)-hydroxy(1-methylquinolin-1-ium-4-yl) methyl)-1-(4-nitrobenzyl)-5-vinylquinuclidin-1-ium Iodide Bromide Monohydrate
• Formula: C27 H33 Br I N3 O4
• Calculated formula: C27 H33 Br I N3 O4
• SMILES: [I-].[Br-].[N+]12(C[C@@H]([C@@H](CC1)C[C@@H]2[C@H](c1cc[n+](c2c1cccc2)C)O)C=C)Cc1ccc(cc1)N(=O)=O.O
• Title of publication: Model for the Enantioselectivity of Asymmetric Intramolecular Alkylations by Bis-Quaternized Cinchona Alkaloid-Derived Catalysts.
• Authors of publication: He, Cyndi Qixin; Simon, Adam; Lam, Yu-Hong; Brunskill, Andrew P. J.; Yasuda, Nobuyoshi; Tan, Jiajing; Hyde, Alan M.; Sherer, Edward C.; Houk, K. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8645 - 8650
• a: 12.2306 ± 0.0004 Å
• b: 9.0943 ± 0.0003 Å
• c: 13.4271 ± 0.0005 Å
• α: 90°
• β: 114.092 ± 0.0008°
• γ: 90°
• Cell volume: 1363.38 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No