Crystallography Open Database

Information card for entry 4303927

Preview

Coordinates	4303927.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 Cl N O2 Pd
Calculated formula	C21 H30 Cl N O2 Pd
SMILES	[Pd]123(Cl)[NH2][C@H](c4c(cccc4)[C]1(CC)=[C]2(CC)C(=C3CC)CC)C(=O)OC
Title of publication	Functionalization of Methyl (R)-Phenylglycinate Through Orthopalladation: C-Hal, C-O, C-N, and C-C Bond Coupling
Authors of publication	Sonia Nieto; Palmira Arnau; Elena Serrano; Rafael Navarro; Tatiana Soler; Carlos Cativiela; Esteban P. Urriolabeitia
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	11963 - 11975
a	8.1909 ± 0.0002 Å
b	12.6345 ± 0.0004 Å
c	20.3294 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2103.85 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0265
Residual factor for significantly intense reflections	0.0211
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0403
Goodness-of-fit parameter for all reflections included in the refinement	0.942
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179077 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/39.	4303927.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4303927.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4303927.cif
1125	2010-04-25	cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition.	4303927.cif