Crystallography Open Database

Information card for entry 4089330

Preview

Coordinates	4089330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 N2 O3 Pd
Calculated formula	C22 H30 N2 O3 Pd
SMILES	[Pd]12([N](CC[N]1(C)C)(C)C)c1ccccc1OC2(C(=O)OCC)c1ccccc1
Title of publication	Palladacycles with a Metal-Bonded sp3-Hybridized Carbon as Intermediates in the Synthesis of 2,2,3,4-Tetrasubstituted 2H-1-Benzopyrans and 1,2-Dihydroquinolines. Effects of Auxiliary Ligands and Substitution at a Palladium-Bonded Tertiary Carbon
Authors of publication	Lu, Genliang; Portscheller, Janelle L.; Malinakova, Helena C.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	5
Pages of publication	945
a	16.144 ± 0.01 Å
b	15.353 ± 0.01 Å
c	16.914 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	4192 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0227
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0622
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
243612 (current)	2019-11-26	cif/ Adding structures of 4089329, 4089330, 4089331, 4089332, 4089333, 4089334 via cif-deposit CGI script.	4089330.cif