Crystallography Open Database

Information card for entry 1505822

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Structure parameters

Formula	C15 H24 O S2
Calculated formula	C15 H24 O S2
SMILES	S1S([C@@]1(C12CC3CC(C2)CC(C1)C3)C(C)(C)C)=O
Title of publication	Synthesis and properties of a dithiirane trans-1,2-dioxide, a three-membered vic-disulfoxide.
Authors of publication	Ishii, Akihiko; Ohishi, Masayuki; Matsumoto, Kimiyo; Takayanagi, Toshiyuki
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	1
Pages of publication	91 - 94
a	11.681 ± 0.005 Å
b	19.082 ± 0.009 Å
c	6.506 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1450.2 ± 1 Å³
Cell temperature	253 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1505822.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505822.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505822.cif
47768	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505822, 1505823 via cif-deposit CGI script.	1505822.cif