Crystallography Open Database

Information card for entry 4104559

Preview

Coordinates	4104559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 Cl F3 N O3 S Si
Calculated formula	C22 H25 Cl F3 N O3 S Si
SMILES	[Si](c1c(OS(=O)(=O)C(F)(F)F)cccc1)(c1n(c2c(c1)cc(Cl)cc2)C)(C(C)C)C(C)C
Title of publication	Palladium-Catalyzed Intramolecular Coupling of 2-[(2-Pyrrolyl)silyl]aryl Triflates through 1,2-Silicon Migration
Authors of publication	Kenji Mochida; Masaki Shimizu; Tamejiro Hiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	8350 - 8351
a	8.922 ± 0.003 Å
b	15.574 ± 0.005 Å
c	18.579 ± 0.006 Å
α	94.703 ± 0.005°
β	96.798 ± 0.006°
γ	99.74 ± 0.006°
Cell volume	2512.7 ± 1.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0561
Weighted residual factors for significantly intense reflections	0.1599
Weighted residual factors for all reflections included in the refinement	0.1703
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
178791 (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 4/10/45.	4104559.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104559.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104559.cif
29584	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104559 via cif-deposit CGI script.	4104559.cif