Crystallography Open Database

Information card for entry 4035643

Preview

Coordinates	4035643.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O3 S2
Calculated formula	C22 H18 N2 O3 S2
SMILES	S(=O)(=O)(N1S(C(=CC(=N1)c1ccccc1)c1ccccc1)=O)c1ccc(C)cc1
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	9.1965 ± 0.0009 Å
b	10.8969 ± 0.0011 Å
c	20.4802 ± 0.0019 Å
α	90°
β	98.954 ± 0.01°
γ	90°
Cell volume	2027.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1509
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.2438
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
227092 (current)	2019-11-11	cif/ Adding structures of 4035643 via cif-deposit CGI script.	4035643.cif