Crystallography Open Database

Information card for entry 4026846

Preview

Coordinates	4026846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H30 Cl2 N O P Pd
Calculated formula	C27 H30 Cl2 N O P Pd
SMILES	[Pd]1(Cl)(Cl)[P](c2c(C3OC([C@@H]([N]1=3)CC(C)C)(C)C)cccc2)(c1ccccc1)c1ccccc1
Title of publication	Design, Synthesis, and Applications of Potential Substitutes of t-Bu-Phosphinooxazoline in Pd-Catalyzed Asymmetric Transformations and Their Use for the Improvement of the Enantioselectivity in the Pd-Catalyzed Allylation Reaction of Fluorinated Allyl Enol Carbonates
Authors of publication	Étienne Bélanger; Marie-France Pouliot; Marc-André Courtemanche; Jean-François Paquin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	317 - 331
a	8.9649 ± 0.0006 Å
b	10.4999 ± 0.0007 Å
c	27.225 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2562.7 ± 0.3 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	0.0164
Residual factor for significantly intense reflections	0.0164
Weighted residual factors for significantly intense reflections	0.0451
Weighted residual factors for all reflections included in the refinement	0.0451
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178447 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026846.cif
80900	2013-04-11	cif/ Adding structures of 4026846 via cif-deposit CGI script.	4026846.cif