Crystallography Open Database

Information card for entry 4106832

Preview

Coordinates	4106832.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl I N O5
Calculated formula	C22 H22 Cl I N O5
SMILES	IC[C@@]1(C[C@@]2(CC(C1)(C(=O)OC)C(=O)OC)COc1c3ncccc3c(Cl)cc21)C.IC[C@]1(C[C@]2(CC(C1)(C(=O)OC)C(=O)OC)COc1c3ncccc3c(Cl)cc21)C
Title of publication	Palladium-Catalyzed Carbohalogenation: Bromide to Iodide Exchange and Domino Processes
Authors of publication	Stephen G. Newman; Jennifer K. Howell; Norman Nicolaus; Mark Lautens
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	14916 - 14919
a	20.0654 ± 0.0002 Å
b	9.1914 ± 0.0003 Å
c	12.3656 ± 0.0006 Å
α	90°
β	100.57 ± 0.0018°
γ	90°
Cell volume	2241.88 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0852
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1255
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178814 (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 4/10/68.	4106832.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106832.cif
53644	2012-04-20	cif/ Adding structures of 4106832 via cif-deposit CGI script.	4106832.cif