Crystallography Open Database

Information card for entry 1553542

Preview

Coordinates	1553542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 F S
Calculated formula	C20 H13 F S
SMILES	Fc1cc2sc(c(c2cc1)c1ccccc1)c1ccccc1
Title of publication	Highly selective synthesis of 6-substituted benzothiophenes by Sc(OTf)3-catalyzed intermolecular cyclization and sulfur migration
Authors of publication	Wang, Xiaoming; Gensch, Tobias; Glorius, Frank
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	12
Pages of publication	1619
a	6.0149 ± 0.0004 Å
b	13.4117 ± 0.0009 Å
c	18.2153 ± 0.0012 Å
α	90°
β	91.601 ± 0.002°
γ	90°
Cell volume	1468.86 ± 0.17 Å³
Cell temperature	138 ± 2 K
Ambient diffraction temperature	138 ± 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	0.0566
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0861
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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