Crystallography Open Database

Information card for entry 1529377

Preview

Coordinates	1529377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 N O
Calculated formula	C23 H14 N O
Title of publication	Palladium‒N-heterocyclic carbene (NHC)-catalyzed synthesis of 2-ynamides via oxidative aminocarbonylation of alkynes with amines
Authors of publication	Zhang, Chunyan; Liu, Jianhua; Xia, Chungu
Journal of publication	Catal. Sci. Technol.
Year of publication	2015
Journal volume	5
Journal issue	10
Pages of publication	4750
a	9.4895 ± 0.0009 Å
b	9.9809 ± 0.0009 Å
c	18.7212 ± 0.0017 Å
α	88.615 ± 0.002°
β	83.84 ± 0.001°
γ	89.586 ± 0.002°
Cell volume	1762.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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.	1529377.cif
170921	2015-12-09	cif/ Updating files of 1529377 Original log message: Adding full bibliography for 1529377.cif.	1529377.cif
153293	2015-08-08	cif/ Adding structures of 1529377 via cif-deposit CGI script.	1529377.cif