Crystallography Open Database

Information card for entry 4021087

Preview

Coordinates	4021087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H23 Cl2 P Pd S
Calculated formula	C19 H23 Cl2 P Pd S
SMILES	[Pd]1([P]([C@H]2C[C@H]2[C@H]([S]1CC)C)(c1ccccc1)c1ccccc1)(Cl)Cl.[Pd]1([P]([C@@H]2C[C@@H]2[C@@H]([S]1CC)C)(c1ccccc1)c1ccccc1)(Cl)Cl
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	8.7172 ± 0.0005 Å
b	15.41 ± 0.0009 Å
c	15.254 ± 0.001 Å
α	90°
β	93.74 ± 0.001°
γ	90°
Cell volume	2044.7 ± 0.2 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
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.	4021087.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4021087.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4021087.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.	4021087.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.	4021087.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4021087.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/'	4021087.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4021087.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.	4021087.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)	4021087.cif