Crystallography Open Database

Information card for entry 7111913

7111912 << 7111913 >> 7111914

Preview

Coordinates	7111913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 O4 S2
Calculated formula	C19 H16 O4 S2
SMILES	S(=O)(=O)(c1c(C(=O)c2ccccc2)c(oc1)SC)c1ccc(C)cc1
Title of publication	Regiodivergent heterocyclization: a strategy for the synthesis of substituted pyrroles and furans using alpha-formyl ketene dithioacetals as common precursors
Authors of publication	Ting Wu; Ling Pan; Xianxiu Xu; Qun Liu
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	1797
a	13.51 ± 0.004 Å
b	8.068 ± 0.003 Å
c	17.081 ± 0.005 Å
α	90°
β	107.751 ± 0.006°
γ	90°
Cell volume	1773.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1312
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.2335
Goodness-of-fit parameter for all reflections included in the refinement	0.863
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
180233 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/19.	7111913.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7111913.cif
103145	2014-02-25	cif/ Adding structures of 7111910, 7111911, 7111912, 7111913 via cif-deposit CGI script.	7111913.cif