Crystallography Open Database

Information card for entry 7239716

Preview

Coordinates	7239716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
Title of publication	A palladium-catalyzed oxidative aminocarbonylation reaction of alkynone O-methyloximes with amines and CO in PEG-400
Authors of publication	Li, Jianxiao; Yu, Junsheng; Xiong, Wenfang; Tang, Hao; Hu, Miao; Wu, Wanqing; Jiang, Huanfeng
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	2
Pages of publication	465 - 470
a	20.3378 ± 0.001 Å
b	20.3378 ± 0.001 Å
c	18.3367 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	7584.5 ± 0.7 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.141
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
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
257594 (current)	2020-10-06	cif/ Updating files of 7239716 Original log message: Adding full bibliography for 7239716.cif.	7239716.cif
247762	2020-02-04	cif/ Updating files of 7239716 Original log message: Adding full bibliography for 7239716.cif.	7239716.cif
246388	2020-01-01	cif/ Adding structures of 7239716 via cif-deposit CGI script.	7239716.cif