Crystallography Open Database

Information card for entry 1507057

Preview

Structure parameters

Chemical name	7,8-Dithiabicyclo[4.2.1]nonane 7-exo-oxide
Formula	C7 H8 O S2
Calculated formula	C7 H8 O S2
SMILES	S1S([C@@H]2C[C@H]1C=CC=C2)=O.S1S([C@H]2C[C@@H]1C=CC=C2)=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	11.134 ± 0.0005 Å
b	6.498 ± 0.0003 Å
c	10.429 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	754.52 ± 0.06 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	0.0281
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.193
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1507057.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.	1507057.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507057.cif
51646	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507057, 1507058, 1507059, 1507060 via cif-deposit CGI script.	1507057.cif