Crystallography Open Database

Information card for entry 1514849

Preview

Coordinates	1514849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H33 Cl N4 O8 Pd2 S2
Calculated formula	C24.5 H33 Cl N4 O8 Pd2 S2
SMILES	[Pd]123[N](=S4(c5[n]([Pd]6(O4)[N](=S(c4[n]2cccc4)(O3)=O)[C@@H](C(C6)(C)C)C(=O)OC)cccc5)=O)[C@@H](C(C1)(C)C)C(=O)OC.ClCCl
Title of publication	Palladium-catalyzed N-(2-pyridyl)sulfonyl-directed C(sp3)‒H γ-arylation of amino acid derivatives
Authors of publication	Rodríguez, Nuria; Romero-Revilla, Jose A.; Fernández-Ibáñez, M. Ángeles; Carretero, Juan C.
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	175
a	8.4525 ± 0.0004 Å
b	15.486 ± 0.001 Å
c	46.184 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6045.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1042
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1441
Weighted residual factors for all reflections included in the refinement	0.1588
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
217633 (current)	2019-08-21	cif/1: Fixing Z values and formulae	1514849.cif
176729	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.	1514849.cif
110286	2014-04-18	cif/ Adding structures of 1514849, 1514850 via cif-deposit CGI script.	1514849.cif