Crystallography Open Database

Information card for entry 1516469

Preview

Coordinates	1516469.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TA523c
Formula	C22 H34 N4 O4 Pd S
Calculated formula	C22 H34 N4 O4 Pd S
SMILES	[Pd]1(CC([C@@H](C(=O)OC)N1S(=O)(=O)c1ccccn1)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
Title of publication	Experimental and computational studies on the mechanism of the Pd-catalyzed C(sp3)‒H γ-arylation of amino acid derivatives assisted by the 2-pyridylsulfonyl group
Authors of publication	Poveda, Ana; Alonso, Inés; Fernández-Ibáñez, M. Ángeles
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	10
Pages of publication	3873
a	9.374 ± 0.0003 Å
b	14.5468 ± 0.0004 Å
c	19.7294 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2690.33 ± 0.13 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0201
Residual factor for significantly intense reflections	0.018
Weighted residual factors for significantly intense reflections	0.0462
Weighted residual factors for all reflections included in the refinement	0.048
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
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.	1516469.cif
123376	2014-09-08	cif/ Updating files of 1516469 Original log message: Adding full bibliography for 1516469.cif.	1516469.cif
115048	2014-06-02	cif/ Adding structures of 1516469 via cif-deposit CGI script.	1516469.cif