Crystallography Open Database

Information card for entry 4111844

Preview

Coordinates	4111844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 B N10 O P W
Calculated formula	C22 H32 B N10 O P W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H]2[C@H]([N][C@H]([CH]3=1)[C@@H](C2)C#N)N(C)C
Title of publication	Facile Diels-Alder Reactions with Pyridines Promoted by Tungsten
Authors of publication	Peter M. Graham; David A. Delafuente; Weijun Liu; William H. Myers; Michal Sabat; W. D. Harman
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	10568 - 10572
a	8.4866 ± 0.0007 Å
b	15.1344 ± 0.0012 Å
c	10.3639 ± 0.0009 Å
α	90°
β	94.808 ± 0.002°
γ	90°
Cell volume	1326.45 ± 0.19 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.0652
Weighted residual factors for all reflections included in the refinement	0.0695
Goodness-of-fit parameter for all reflections included in the refinement	0.733
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
178889 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/18.	4111844.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111844.cif
63456	2012-08-01	cif/ Adding structures of 4111844 via cif-deposit CGI script.	4111844.cif