Crystallography Open Database

Information card for entry 4032815

Preview

Coordinates	4032815.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
200463 (current)	2017-09-11	cif/ Adding structures of 4032815 via cif-deposit CGI script.	4032815.cif