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Information card for entry 4032815
Preview
Coordinates | 4032815.cif |
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Original paper (by DOI) | HTML |
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 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4032815.html
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Users of the data should acknowledge the original authors of the
structural data.