Crystallography Open Database

Information card for entry 1547772

Preview

Coordinates	1547772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N O
Calculated formula	C13 H19 N O
SMILES	O=C(N)C(c1ccc(C(C)(C)C)cc1)C
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	19.555 ± 0.006 Å
b	6.165 ± 0.002 Å
c	10.117 ± 0.003 Å
α	90°
β	98.628 ± 0.006°
γ	90°
Cell volume	1205.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0778
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1477
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
228724 (current)	2019-11-17	cif/ Updating files of 1547772, 1547773, 1547774, 1547775 Original log message: Adding full bibliography for 1547772--1547775.cif.	1547772.cif
202288	2017-10-25	cif/ Adding structures of 1547772, 1547773, 1547774, 1547775 via cif-deposit CGI script.	1547772.cif