Crystallography Open Database

Information card for entry 1514549

Preview

Coordinates	1514549.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 N4 O3 Pd
Calculated formula	C24 H20 N4 O3 Pd
SMILES	[Pd]12([n]3cccc4c3c(N1C(=O)[C@@H](N1C(=O)c3c(C1=O)cccc3)[C@@H]2CC)ccc4)[N]#CC.[Pd]12([n]3cccc4c3c(N1C(=O)[C@H](N1C(=O)c3c(C1=O)cccc3)[C@H]2CC)ccc4)[N]#CC
Title of publication	Pd(ii)-catalyzed alkylation of unactivated C(sp3)‒H bonds: efficient synthesis of optically active unnatural α-amino acids
Authors of publication	Chen, Kai; Hu, Fang; Zhang, Shuo-Qing; Shi, Bing-Feng
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3906
a	9.1886 ± 0.0007 Å
b	10.6165 ± 0.0007 Å
c	11.5601 ± 0.0009 Å
α	81.563 ± 0.006°
β	81.84 ± 0.006°
γ	72.521 ± 0.007°
Cell volume	1058.25 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0668
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514549.cif
110180	2014-04-18	cif/ Adding structures of 1514549 via cif-deposit CGI script.	1514549.cif