Crystallography Open Database

Information card for entry 4125763

Preview

Coordinates	4125763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 N3 O Pd
Calculated formula	C20 H17 N3 O Pd
SMILES	[Pd]12([N]#CC)[n]3c4c(ccc3)cccc4N1C(=O)Cc1c2ccc(C)c1
Title of publication	Detailed Mechanistic Studies on Palladium-Catalyzed Selective C-H Olefination with Aliphatic Alkenes: A Significant Influence of Proton Shuttling.
Authors of publication	Deb, Arghya; Hazra, Avijit; Peng, Qian; Paton, Robert S.; Maiti, Debabrata
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	2
Pages of publication	763 - 775
a	20.535 ± 0.009 Å
b	8.546 ± 0.004 Å
c	28.449 ± 0.013 Å
α	90°
β	90.715 ± 0.006°
γ	90°
Cell volume	4992 ± 4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1455
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.2783
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193138 (current)	2017-03-04	cif/ Adding structures of 4125763 via cif-deposit CGI script.	4125763.cif