Crystallography Open Database

Information card for entry 1503271

Preview

Coordinates	1503271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 Cl4 N3 O2
Calculated formula	C26 H22 Cl4 N3 O2
SMILES	[C@@](c1ccc(cc1)Cl)(c1ccc(cc1)C#N)(C=C)N(c1ccc(cc1)OC)C(=O)NC.C(Cl)(Cl)Cl
Title of publication	Sequential double α-arylation of N-allylureas by asymmetric deprotonation and N→C aryl migration.
Authors of publication	Tetlow, Daniel J.; Hennecke, Ulrich; Raftery, James; Waring, Michael J.; Clarke, David S.; Clayden, Jonathan
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	23
Pages of publication	5442 - 5445
a	10.006 ± 0.003 Å
b	11.099 ± 0.003 Å
c	11.923 ± 0.003 Å
α	80.594 ± 0.006°
β	85.493 ± 0.007°
γ	89.428 ± 0.007°
Cell volume	1302.3 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0993
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.1775
Weighted residual factors for all reflections included in the refinement	0.1873
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503271.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503271.cif
37146	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503271 via cif-deposit CGI script.	1503271.cif