Crystallography Open Database

Information card for entry 4030167

Preview

Coordinates	4030167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 Br N2 O3
Calculated formula	C18 H21 Br N2 O3
SMILES	Brc1ccc(C(=O)N/N=C2/[C@@](CCC(=C2)C)(C)C(=O)OCC)cc1
Title of publication	Asymmetric enamine catalysis with β-ketoesters by chiral primary amine: divergent stereocontrol modes.
Authors of publication	Xu, Changming; Zhang, Long; Luo, Sanzhong
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	23
Pages of publication	11517 - 11526
a	7.425 ± 0.002 Å
b	29.523 ± 0.007 Å
c	8.348 ± 0.002 Å
α	90°
β	107.871 ± 0.004°
γ	90°
Cell volume	1741.7 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0422
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
178480 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01.	4030167.cif
131395	2015-02-07	cif/ Updating files of 4030167 Original log message: Adding full bibliography for 4030167.cif.	4030167.cif
127432	2014-11-16	cif/ Adding structures of 4030167 via cif-deposit CGI script.	4030167.cif