Crystallography Open Database

Information card for entry 7154576

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Structure parameters

Formula	C22 H20 O4 S
Calculated formula	C22 H20 O4 S
SMILES	c12c3cccc1c1cccc(c1s2)CC(=O)COCC=CCOCC(=O)C3
Title of publication	Regioselective functionalisation of dibenzothiophenes through gold-catalysed intermolecular alkyne oxyarylation.
Authors of publication	Barrett, Matthew J.; Davies, Paul W.; Grainger, Richard S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2015
Journal volume	13
Journal issue	32
Pages of publication	8676 - 8686
a	9.0122 ± 0.0004 Å
b	10.2941 ± 0.0006 Å
c	10.6266 ± 0.0006 Å
α	75.079 ± 0.005°
β	73.655 ± 0.004°
γ	75.04 ± 0.005°
Cell volume	895.6 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0309
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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