Crystallography Open Database

Information card for entry 1562679

Preview

Coordinates	1562679.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(3,5-dichloro-2-iodo-6-(methylthio)phenyl)-2H-1,2,3-triazole
Formula	C9 H6 Cl2 I N3 S
Calculated formula	C9 H6 Cl2 I N3 S
SMILES	Ic1c(n2nccn2)c(SC)c(Cl)cc1Cl
Title of publication	Directed Regioselective ortho,ortho’-Magnesiations of Aromatics and Heterocycles using sBu2Mg in Toluene
Authors of publication	Hess, Andreas; Prohaska, Jan Philip; Doerrich, Sabrina Bettina; Trauner, Florian; Lutter, Ferdinand Hermann; Lemaire, Sébastien; Wagschal, Simon; Karaghiosoff, Konstantin; Knochel, Paul
Journal of publication	Chemical Science
Year of publication	2021
a	29.5021 ± 0.0013 Å
b	9.0794 ± 0.0003 Å
c	9.482 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2539.86 ± 0.18 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0722
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
265321 (current)	2021-05-19	cif/ Adding structures of 1562679, 1562680 via cif-deposit CGI script.	1562679.cif