Crystallography Open Database

Information card for entry 4107639

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Structure parameters

Formula	C13 H10 O5 S
Calculated formula	C13 H10 O5 S
SMILES	S1C(=C(C(=O)c2c1cccc2)C(=O)OC)C(=O)OC
Title of publication	Nucleophilic β-Oniovinylation: Concept, Mechanism, Scope, and Applications
Authors of publication	Robert Weiss; Matthias Bess; Stefan M. Huber; Frank W. Heinemann
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4610 - 4617
a	6.745 ± 0.0003 Å
b	16.1834 ± 0.0006 Å
c	11.4015 ± 0.0004 Å
α	90°
β	103.069 ± 0.002°
γ	90°
Cell volume	1212.32 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0639
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0975
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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