Crystallography Open Database

Information card for entry 4113337

Preview

Coordinates	4113337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H52 N2 O4 P2 Pd
Calculated formula	C56 H52 N2 O4 P2 Pd
SMILES	[Pd]12([P]([C@H](C)C[C@H]([P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)N1C(=O)C3(OCCO3)c3c1c(ccc3)[C@@]1(C(=O)N(c3ccccc13)Cc1ccccc1)[C@@H]2C
Title of publication	Enantioselective Synthesis of Six-Membered Palladacycles Having Metal-Bound Stereogenic Carbons: Isolation and Reactivity of Palladacycles Containing Readily Accessible β-Hydrogens
Authors of publication	Brenda J. Burke; Larry E. Overman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	16820 - 16833
a	8.6222 ± 0.0003 Å
b	14.5198 ± 0.0005 Å
c	18.6551 ± 0.0006 Å
α	90°
β	99.896 ± 0.001°
γ	90°
Cell volume	2300.73 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178904 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/33.	4113337.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4113337.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113337.cif
65875	2012-09-06	cif/ Adding structures of 4113337 via cif-deposit CGI script.	4113337.cif