Crystallography Open Database

Information card for entry 7218086

Preview

Coordinates	7218086.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O3 S
Calculated formula	C21 H22 N2 O3 S
SMILES	S(=O)(=O)(Nc1ccc(cc1)C)c1ccccc1NCc1ccc(OC)cc1
Title of publication	Metal-free n-Et4NBr-catalyzed radical cyclization of disulfides and alkynes leading to benzothiophenes under mild conditions
Authors of publication	Yang, Daoshan; Yan, Kelu; Wei, Wei; Tian, Laijin; Li, Qinghe; You, Jinmao; Wang, Hua
Journal of publication	RSC Adv.
Year of publication	2014
a	10.0704 ± 0.0016 Å
b	16.864 ± 0.003 Å
c	22.682 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3852 ± 1.1 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7218086.cif
123699	2014-09-11	cif/ Adding structures of 7218086 via cif-deposit CGI script.	7218086.cif