Crystallography Open Database

Information card for entry 4026989

Preview

Coordinates	4026989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N2 O2 Pd
Calculated formula	C25 H32 N2 O2 Pd
SMILES	[Pd]12(c3c(C4=[N]1[C@H](CN4C(C)C)C(C)(C)C)c1ccccc1cc3)OC(=CC(=[O]2)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	12.1379 ± 0.0012 Å
b	7.2271 ± 0.0007 Å
c	13.099 ± 0.0013 Å
α	90°
β	96.2841 ± 0.0015°
γ	90°
Cell volume	1142.16 ± 0.19 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0219
Residual factor for significantly intense reflections	0.0206
Weighted residual factors for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.0528
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4026989.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.	4026989.cif
81054	2013-04-13	cif/ Adding structures of 4026989 via cif-deposit CGI script.	4026989.cif