Crystallography Open Database

Information card for entry 1506702

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Structure parameters

Formula	C11 H12 O2 S2
Calculated formula	C11 H12 O2 S2
SMILES	S1(C(=Cc2ccccc2)S(=O)CCC1)=O
Title of publication	Enolate addition to a 2-alkylidene[1,3]dithiane-derived bissulfoxide. A new a(2)-acceptor.
Authors of publication	Wedel, Tobias; Podlech, Joachim
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	18
Pages of publication	4013 - 4015
a	8.4794 ± 0.0003 Å
b	6.8463 ± 0.0003 Å
c	10.1247 ± 0.0005 Å
α	90°
β	103.613 ± 0.004°
γ	90°
Cell volume	571.25 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	1506702.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506702.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506702.cif
50517	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506702 via cif-deposit CGI script.	1506702.cif