Crystallography Open Database

Information card for entry 7054867

Preview

Coordinates	7054867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Cl N2 O3
Calculated formula	C12 H12 Cl N2 O3
SMILES	Clc1ccc2c(c1)[C@H]([C@@H](C(=O)N2)CC)CN(=O)=O
Title of publication	Enantioselective synthesis of functionalized 3,4-disubstituted dihydro-2(1H)-quinolinones via Michael‒hemiaminalization/oxidation reaction
Authors of publication	Xia, Ai-Bao; Zhang, Xiao-Long; Wang, Tao; Du, Xiao-Hua; Xu, Dan-Qian; Xu, Zhen-Yuan
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	7
Pages of publication	5088
a	11.126 ± 0.009 Å
b	8.548 ± 0.007 Å
c	13.382 ± 0.01 Å
α	90°
β	96.17 ± 0.014°
γ	90°
Cell volume	1265.3 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0437
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7054867.cif
143722	2015-07-11	cif/ Updating files of 7054867 Original log message: Adding full bibliography for 7054867.cif.	7054867.cif
136940	2015-05-19	cif/ Adding structures of 7054867 via cif-deposit CGI script.	7054867.cif