Crystallography Open Database

Information card for entry 4035642

Preview

Coordinates	4035642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O2 S2
Calculated formula	C22 H18 N2 O2 S2
SMILES	n1(=NS(=O)(=O)c2ccc(C)cc2)sc(c2ccccc2)cc1c1ccccc1
Title of publication	[4 + 1] Cycloaddition Reaction of α,β-Alkynic Hydrazones and KSCN under Transition-Metal-Free Conditions: Synthesis of N-Iminoisothiazolium Ylides.
Authors of publication	Liu, Bei-Bei; Cao, Wen-Bin; Wang, Fei; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11118 - 11124
a	17.5225 ± 0.0004 Å
b	17.5225 ± 0.0004 Å
c	13.2022 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4053.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
227091 (current)	2019-11-11	cif/ Adding structures of 4035642 via cif-deposit CGI script.	4035642.cif