Crystallography Open Database

Information card for entry 1514292

Preview

Coordinates	1514292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl N2 O4
Calculated formula	C20 H19 Cl N2 O4
SMILES	Clc1c([C@@H](c2c3ccccc3[nH]c2)C(N)(C(=O)OC)C(=O)OC)cccc1
Title of publication	Catalytic asymmetric direct α-alkylation of amino esters by aldehydes via imine activation
Authors of publication	Xu, Biao; Shi, Li-Li; Zhang, Yu-Zu; Wu, Zhi-Jun; Fu, Li-Na; Luo, Chun-Qin; Zhang, Lan-Xi; Peng, Yun-Gui; Guo, Qi-Xiang
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1988
a	11.1925 ± 0.0012 Å
b	8.1206 ± 0.0009 Å
c	21.465 ± 0.002 Å
α	90°
β	101.402 ± 0.003°
γ	90°
Cell volume	1912.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	1514292.cif
109266	2014-04-10	cif/ Adding structures of 1514292 via cif-deposit CGI script.	1514292.cif