Crystallography Open Database

Information card for entry 1547773

Preview

Coordinates	1547773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 Cl N O
Calculated formula	C9 H10 Cl N O
SMILES	Clc1ccc(cc1)CCC(=O)N
Title of publication	Palladium-catalyzed regiodivergent hydroaminocarbonylation of alkenes to primary amides with ammonium chloride.
Authors of publication	Gao, Bao; Zhang, Guoying; Zhou, Xibing; Huang, Hanmin
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	2
Pages of publication	380 - 386
a	27.159 ± 0.013 Å
b	7.49 ± 0.004 Å
c	9.539 ± 0.005 Å
α	90°
β	106.51 ± 0.008°
γ	90°
Cell volume	1860.4 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0998
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.2312
Weighted residual factors for all reflections included in the refinement	0.2723
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228724 (current)	2019-11-17	cif/ Updating files of 1547772, 1547773, 1547774, 1547775 Original log message: Adding full bibliography for 1547772--1547775.cif.	1547773.cif
202288	2017-10-25	cif/ Adding structures of 1547772, 1547773, 1547774, 1547775 via cif-deposit CGI script.	1547773.cif