Crystallography Open Database

Information card for entry 4105360

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Structure parameters

Chemical name	rac-(1R,4S,6R)-4,6-Dimethyl-2-methylene-1,3-dithiane-1-oxide
Formula	C7 H12 O S2
Calculated formula	C7 H12 O S2
SMILES	S1(=O)C(=C)S[C@H](C[C@H]1C)C.S1(=O)C(=C)S[C@@H](C[C@@H]1C)C
Title of publication	Stereoelectronic Effects in Vinyl Sulfoxides
Authors of publication	Roland Ulshöfer; Joachim Podlech
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	16618 - 16619
a	8.425 ± 0.005 Å
b	9.548 ± 0.004 Å
c	11.843 ± 0.007 Å
α	90°
β	108.59 ± 0.06°
γ	90°
Cell volume	903 ± 0.9 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0354
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4105360.cif
178799	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 4/10/53.	4105360.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4105360.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4105360.cif
30555	2011-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4105360 via cif-deposit CGI script.	4105360.cif