Crystallography Open Database

Information card for entry 4131145

Preview

Coordinates	4131145.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	SY3-172
Chemical name	hartwig110
Formula	C29 H43 O3 P Pd
Calculated formula	C29 H43 O3 P Pd
SMILES	C1[CH]2=[CH](c3ccccc3)[Pd]12(OC(=O)C(C)(C)C)[P](c1ccccc1OC)(C(C)(C)C)C(C)(C)C
Title of publication	Palladium-Catalyzed, Site-Selective Direct Allylation of Aryl C-H Bonds by Silver-Mediated C-H Activation: A Synthetic and Mechanistic Investigation.
Authors of publication	Lee, Sarah Yunmi; Hartwig, John F.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	46
Pages of publication	15278 - 15284
a	13.2722 ± 0.0009 Å
b	18.5465 ± 0.0013 Å
c	12.5552 ± 0.0009 Å
α	90°
β	112.916 ± 0.003°
γ	90°
Cell volume	2846.6 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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
241428 (current)	2019-11-25	cif/ Adding structures of 4131145 via cif-deposit CGI script.	4131145.cif