Crystallography Open Database

Information card for entry 4105529

Preview

Coordinates	4105529.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 O3 Si
Calculated formula	C24 H38 O3 Si
SMILES	[Si]1(OC(=O)CC=C([C@H]([C@@H](O1)[C@@H](c1ccccc1)C)C)C)(C(C)(C)C)C(C)(C)C.[Si]1(OC(=O)CC=C([C@@H]([C@H](O1)[C@H](c1ccccc1)C)C)C)(C(C)(C)C)C(C)(C)C
Title of publication	Silylene-Mediated Polarity Reversal of Dienoates: Additions of Dienoates to Aldehydes at the δ-Position To Form trans-Dioxasilacyclononenes
Authors of publication	Christian C. Ventocilla; K. A. Woerpel
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	406 - 408
a	9.5046 ± 0.0006 Å
b	10.9462 ± 0.0006 Å
c	11.6723 ± 0.0007 Å
α	76.749 ± 0.001°
β	84.122 ± 0.001°
γ	88.032 ± 0.001°
Cell volume	1175.76 ± 0.12 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178801 (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 4/10/55.	4105529.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 {}'	4105529.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105529.cif
52288	2012-04-10	../uploads/cif-deposit/cod/cif Adding structures of 4105529 via cif-deposit CGI script.	4105529.cif