Crystallography Open Database

Information card for entry 4106307

Preview

Coordinates	4106307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H55 Cl3 N2 O3 Pd
Calculated formula	C45 H55 Cl3 N2 O3 Pd
SMILES	[Pd]1([OH]c2c(c3c1cccc3)cccc2)(OC(=O)C(C)(C)C)=C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C.ClC(Cl)Cl
Title of publication	Synthesis of Dibenzofurans via Palladium-Catalyzed Phenol-Directed C-H Activation/C-O Cyclization
Authors of publication	Bin Xiao; Tian-Jun Gong; Zhao-Jing Liu; Jing-Hui Liu; Dong-Fen Luo; Jun Xu; Lei Liu
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	9250 - 9253
a	10.059 ± 0.0001 Å
b	18.4839 ± 0.0002 Å
c	23.6246 ± 0.0002 Å
α	90°
β	93.024 ± 0.001°
γ	90°
Cell volume	4386.39 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.0915
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106307.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106307.cif
53105	2012-04-17	cif/ Adding structures of 4106307 via cif-deposit CGI script.	4106307.cif