Crystallography Open Database

Information card for entry 4025177

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Structure parameters

Formula	C18 H26 O2 S4
Calculated formula	C18 H26 O2 S4
SMILES	[C@]123SCCCS[C@@H]1[C@@H]1CC4(CC[C@]1([C@@](CC2)(O3)C)C=O)SCCS4.[C@@]123SCCCS[C@H]1[C@H]1CC4(CC[C@@]1([C@](CC2)(O3)C)C=O)SCCS4
Title of publication	Origin of Stereocontrol in the Construction of the 12-Oxatricyclo[6.3.1.02,7]dodecane Ring System by Prins-Pinacol Reactions
Authors of publication	Larry E. Overman; Paul S. Tanis
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	455 - 463
a	13.5377 ± 0.0013 Å
b	10.8139 ± 0.001 Å
c	12.5091 ± 0.0012 Å
α	90°
β	98.321 ± 0.002°
γ	90°
Cell volume	1812 ± 0.3 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	4
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	0.0303
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025177.cif
178430	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 4/02/51.	4025177.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025177.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4025177.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4025177.cif
10949	2011-02-14	../uploads/cif-deposit/cod/cif Adding structures of 4025177 via cif-deposit CGI script.	4025177.cif