Crystallography Open Database

Information card for entry 4071857

Preview

Coordinates	4071857.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H39 B N9 O4 P W
Calculated formula	C26 H39 B N9 O4 P W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@]2(OC)N=C(OC)[C@@H]([CH]3=1)C[C@H]2C(=O)CC.N#CC.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@]2(OC)N=C(OC)[C@H]([CH]3=1)C[C@@H]2C(=O)CC.N#CC
Title of publication	Tungsten-Promoted Diels−Alder Cycloaddition of Pyridines: Dearomatization of 2,6-Dimethoxypyridine Generates a Potent 2-Azadiene Synthon
Authors of publication	Kosturko, George W.; Graham, Peter M.; Myers, William H.; Smith, Timothy M.; Sabat, Michal; Harman, W. Dean
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	17
Pages of publication	4513
a	11.045 ± 0.001 Å
b	13.584 ± 0.001 Å
c	20.498 ± 0.003 Å
α	90°
β	98.111 ± 0.004°
γ	90°
Cell volume	3044.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0671
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1793
Weighted residual factors for all reflections included in the refinement	0.1879
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
178607 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/18.	4071857.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4071857.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4071857.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071857.cif
44081	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071857 via cif-deposit CGI script.	4071857.cif