Crystallography Open Database

Information card for entry 1544236

Preview

Coordinates	1544236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O2
Calculated formula	C22 H26 N2 O2
SMILES	O=C(NC(C)(C)C)[C@]1(CNc2ccccc2)C(=O)c2c(CC1)cccc2
Title of publication	A new approach to the asymmetric Mannich reaction catalyzed by chiral N,N'-dioxide-metal complexes.
Authors of publication	Lian, Xiangjin; Lin, Lili; Fu, Kai; Ma, Baiwei; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	2
Pages of publication	1238 - 1242
a	9.20362 ± 0.00017 Å
b	10.9688 ± 0.0003 Å
c	19.3712 ± 0.0004 Å
α	90°
β	100.345 ± 0.002°
γ	90°
Cell volume	1923.79 ± 0.08 Å³
Cell temperature	295.1 ± 0.5 K
Ambient diffraction temperature	295.1 ± 0.5 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0558
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1523
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1544236.cif
196344	2017-05-06	cif/ Updating files of 1544235, 1544236 Original log message: Adding full bibliography for 1544235--1544236.cif.	1544236.cif
191519	2017-02-04	cif/ Updating files of 1544235, 1544236 Original log message: Adding full bibliography for 1544235--1544236.cif.	1544236.cif
186883	2016-10-04	cif/ Adding structures of 1544235, 1544236 via cif-deposit CGI script.	1544236.cif