Crystallography Open Database

Information card for entry 1503262

Preview

Coordinates	1503262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 Cl2 N O P Pd
Calculated formula	C27.03 H36.07 Cl2 N O P Pd
SMILES	c1(c(cc(cc1C)C)C)[P]1=C(c2ccccc2)C(C2=[N]([C@H](C(O2)(C)C)C(C)C)[Pd]1(Cl)Cl)(C)C
Title of publication	Chiral phosphaalkene-oxazoline ligands for the palladium-catalyzed asymmetric allylic alkylation.
Authors of publication	Dugal-Tessier, Julien; Dake, Gregory R.; Gates, Derek P.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	20
Pages of publication	4667 - 4669
a	8.713 ± 0.0002 Å
b	16.661 ± 0.0004 Å
c	19.286 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2799.7 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0291
Residual factor for significantly intense reflections	0.0264
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1503262.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503262.cif
37139	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503262 via cif-deposit CGI script.	1503262.cif