Crystallography Open Database

Information card for entry 1503896

Preview

Coordinates	1503896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Cl8 N O P Pd
Calculated formula	C28 H32 Cl8 N O P Pd
SMILES	[Pd]1([P](c2ccccc2)(c2ccccc2)c2c(cccc2)C2=[N]1[C@H](CO2)C(C)(C)C)(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Use of 5,5-(dimethyl)-i-Pr-PHOX as a practical equivalent to t-Bu-PHOX in asymmetric catalysis.
Authors of publication	Bélanger, Etienne; Pouliot, Marie-France; Paquin, Jean-François
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	10
Pages of publication	2201 - 2204
a	10.466 ± 0.0006 Å
b	11.7421 ± 0.0007 Å
c	27.8012 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3416.6 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0497
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71073 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.	1503896.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503896.cif
39179	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503895, 1503896 via cif-deposit CGI script.	1503896.cif