Crystallography Open Database

Information card for entry 1505823

Preview

Coordinates	1505823.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H24 O2 S2
Calculated formula	C15 H24 O2 S2
SMILES	S1(S(=O)C1(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	11.504 ± 0.0009 Å
b	13.877 ± 0.0012 Å
c	19.44 ± 0.002 Å
α	90°
β	111.041 ± 0.004°
γ	90°
Cell volume	2896.5 ± 0.5 Å³
Cell temperature	153 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	0.1755
Residual factor for significantly intense reflections	0.0968
Weighted residual factors for significantly intense reflections	0.2123
Weighted residual factors for all reflections included in the refinement	0.241
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
176435 (current)	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.	1505823.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505823.cif
47768	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505822, 1505823 via cif-deposit CGI script.	1505823.cif