Crystallography Open Database

Information card for entry 4021085

Preview

Coordinates	4021085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 Cl2 P Pd S
Calculated formula	C26 H29 Cl2 P Pd S
SMILES	[Pd]1(Cl)(Cl)[S](C[C@@H]2[C@H]([P]1(c1ccccc1)c1ccccc1)C2(C)C)c1c(cccc1C)C.[Pd]1(Cl)(Cl)[S](C[C@H]2[C@@H]([P]1(c1ccccc1)c1ccccc1)C2(C)C)c1c(cccc1C)C
Title of publication	Synthesis and Application of Chiral Cyclopropane-Based Ligands in Palladium-Catalyzed Allylic Alkylation
Authors of publication	Gary A. Molander; Jason P. Burke; Patrick J. Carroll
Journal of publication	Journal of Organic Chemistry
Year of publication	2004
Journal volume	69
Pages of publication	8062 - 8069
a	18.413 ± 0.004 Å
b	7.964 ± 0.002 Å
c	34.564 ± 0.008 Å
α	90°
β	95.463 ± 0.004°
γ	90°
Cell volume	5045.4 ± 2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.1006
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178388 (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 4/02/10.	4021085.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021085.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4021085.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4021085.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4021085.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021085.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4021085.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4021085.cif