Crystallography Open Database

Information card for entry 1507058

Preview

Coordinates	1507058.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	7,8-Dithiabicyclo[4.2.1]nonane 7-exo, 8-exo-dioxide
Formula	C7 H8 O2 S2
Calculated formula	C7 H8 O2 S2
SMILES	S1(S(=O)[C@@H]2C=CC=C[C@H]1C2)=O
Title of publication	First isolation of eclipsed vic-disulfoxide: 7,8-dithiabicyclo[4.2.1]nona-2,4-diene 7-exo,8-exo-dioxide.
Authors of publication	Ishii, Akihiko; Kashiura, Satoshi; Oshida, Hideaki; Nakayama, Juzo
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	15
Pages of publication	2623 - 2626
a	19.794 ± 0.002 Å
b	6.216 ± 0.0007 Å
c	12.889 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1585.9 ± 0.3 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0773
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1801
Weighted residual factors for all reflections included in the refinement	0.1868
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	1507058.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507058.cif
51646	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507057, 1507058, 1507059, 1507060 via cif-deposit CGI script.	1507058.cif