Crystallography Open Database

Information card for entry 1513816

Preview

Coordinates	1513816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cl F3 N2 O5
Calculated formula	C20 H16 Cl F3 N2 O3
SMILES	Clc1ccc([C@](CC(=C2\c3c(NC2=O)cccc3)\C)(CN(=O)=O)C(F)(F)F)cc1
Title of publication	Highly enantioselective organocatalyzed vinylogous Michael-type reaction for the construction of trifluoromethylated all-carbon quaternary stereocenters.
Authors of publication	Chen, Qiao; Wang, Guoqiang; Jiang, Xianxing; Xu, Zhaoqing; Lin, Li; Wang, Rui
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	5
Pages of publication	1394 - 1397
a	7.6488 ± 0.0011 Å
b	16.8386 ± 0.0013 Å
c	17.921 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	2308.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	18
Hermann-Mauguin space group symbol	P 2 21 21
Hall space group symbol	P 2bc 2
Residual factor for all reflections	0.1738
Residual factor for significantly intense reflections	0.1035
Weighted residual factors for significantly intense reflections	0.2653
Weighted residual factors for all reflections included in the refinement	0.3379
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513816.cif
106783	2014-03-16	cif/ Adding structures of 1513816 via cif-deposit CGI script.	1513816.cif