Crystallography Open Database

Information card for entry 4026988

Preview

Coordinates	4026988.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N2 O2 Pd
Calculated formula	C24 H30 N2 O2 Pd
SMILES	[Pd]12(c3c(C4=[N]2[C@H](CN4C(C)C)C(C)C)c2ccccc2cc3)OC(=CC(=[O]1)C)C
Title of publication	Palladacyclic Imidazoline-Naphthalene Complexes: Synthesis and Catalytic Performance in Pd(II)-Catalyzed Enantioselective Reactions of Allylic Trichloroacetimidates
Authors of publication	Jeffrey S. Cannon; James H. Frederich; Larry E. Overman
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1939 - 1951
a	8.8063 ± 0.0007 Å
b	12.8761 ± 0.001 Å
c	19.984 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2266 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0165
Residual factor for significantly intense reflections	0.016
Weighted residual factors for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4026988.cif
178448	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 4/02/69.	4026988.cif
81053	2013-04-13	cif/ Adding structures of 4026988 via cif-deposit CGI script.	4026988.cif