Crystallography Open Database

Information card for entry 4027105

Preview

Coordinates	4027105.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 O5 Si
Calculated formula	C28 H42 O5 Si
SMILES	[Si]1(OC2=C(C[C@H]([C@@H]([C@H]2[C@@H]1C)C(=O)OCC)C(=O)OCC)c1ccccc1)(C(C)(C)C)C(C)(C)C.[Si]1(OC2=C(C[C@@H]([C@H]([C@@H]2[C@H]1C)C(=O)OCC)C(=O)OCC)c1ccccc1)(C(C)(C)C)C(C)(C)C
Title of publication	Synthesis of Silyloxy Dienes by Silylene Transfer to Divinyl Ketones: Application to the Asymmetric Synthesis of Substituted Cyclohexanes
Authors of publication	Christian C. Ventocilla; K. A. Woerpel
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3277 - 3283
a	11.2829 ± 0.001 Å
b	12.0507 ± 0.0011 Å
c	12.1302 ± 0.0011 Å
α	115.864 ± 0.0014°
β	100.482 ± 0.0015°
γ	103.034 ± 0.0015°
Cell volume	1370 ± 0.2 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.0507
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.0938
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027105.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 {}'	4027105.cif
81173	2013-04-14	cif/ Adding structures of 4027105 via cif-deposit CGI script.	4027105.cif