Crystallography Open Database

Information card for entry 1543409

Preview

Coordinates	1543409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N6 O3 Pd
Calculated formula	C24 H22 N6 O3 Pd
SMILES	[Pd]12([n]3nn(c4ccccc4)cc3C(C)(C)N1C(=O)[C@H](C2)N1C(=O)c2ccccc2C1=O)[N]#CC
Title of publication	Silver-Free Palladium-Catalyzed sp(3) and sp(2) C-H Alkynylation Promoted by a 1,2,3-Triazole Amine Directing Group.
Authors of publication	Ye, Xiaohan; Xu, Chang; Wojtas, Lukasz; Akhmedov, Novruz G.; Chen, Hao; Shi, Xiaodong
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2970 - 2973
a	10.222 ± 0.0003 Å
b	20.4529 ± 0.0006 Å
c	11.0286 ± 0.0003 Å
α	90°
β	102.19 ± 0.002°
γ	90°
Cell volume	2253.76 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0356
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.0597
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184972 (current)	2016-08-05	cif/ Updating files of 1543409 Original log message: Adding full bibliography for 1543409.cif.	1543409.cif
183335	2016-06-11	cif/ Adding structures of 1543409 via cif-deposit CGI script.	1543409.cif