Crystallography Open Database

Information card for entry 1506176

Preview

Coordinates	1506176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 O3
Calculated formula	C20 H32 O3
SMILES	O[C@H]([C@@H]([C@](O)([C@H](O)CCC)CC=C)CCCC)c1ccccc1.O[C@@H]([C@H]([C@@](O)([C@@H](O)CCC)CC=C)CCCC)c1ccccc1
Title of publication	Formation and reactivity of silacyclopropenes derived from siloxyalkynes: stereoselective formation of 1,2,4-triols.
Authors of publication	Clark, Timothy B.; Woerpel, K. A.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	18
Pages of publication	4109 - 4112
a	11.4318 ± 0.0011 Å
b	11.9829 ± 0.0011 Å
c	16.2499 ± 0.0016 Å
α	70.808 ± 0.002°
β	87.714 ± 0.002°
γ	80.765 ± 0.002°
Cell volume	2074.8 ± 0.3 Å³
Cell temperature	253 ± 2 K
Ambient diffraction temperature	253 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1697
Residual factor for significantly intense reflections	0.1305
Weighted residual factors for significantly intense reflections	0.3737
Weighted residual factors for all reflections included in the refinement	0.3986
Goodness-of-fit parameter for all reflections included in the refinement	2.664
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.	1506176.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 {}'	1506176.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506176.cif
48062	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506176 via cif-deposit CGI script.	1506176.cif