Crystallography Open Database

Information card for entry 7153341

Preview

Coordinates	7153341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H18 Cl N O3
Calculated formula	C16 H18 Cl N O3
SMILES	Clc1ccc(/C=C/[C@@H]([C@@H]2CCCCC2=O)CN(=O)=O)cc1
Title of publication	The highly enantioselective Michael addition of ketones to nitrodienes catalyzed by the efficient organocatalyst system of pyrrolidinyl-thioimidazole and chiral thioureido acid.
Authors of publication	Li, Zhao-Bo; Luo, Shu-Ping; Guo, Yi; Xia, Ai-Bao; Xu, Dan-Qian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2010
Journal volume	8
Journal issue	11
Pages of publication	2505 - 2508
a	5.53 ± 0.0003 Å
b	8.5175 ± 0.0006 Å
c	34.0903 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1605.71 ± 0.17 Å³
Cell temperature	296 ± 1 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 significantly intense reflections	0.0436
Weighted residual factors for all reflections included in the refinement	0.1238
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7153341.cif
93137	2014-01-12	cif/ Adding structures of 7153341 via cif-deposit CGI script.	7153341.cif