Crystallography Open Database

Information card for entry 7160621

Preview

Coordinates	7160621.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O S2
Calculated formula	C20 H21 N3 O S2
Title of publication	Multi-purpose thiocyanate protic ionic liquids in chemodivergent transformations of imidazolidin-2-(thi)one-based diols
Authors of publication	Ermolaev, Valery P.; Ratmanova, Nina K.; Baranov, Vladimir Vladimirovich; Levina, Irina I.; Khrustalev, Victor N.; Ivanova, Olga Alexandrovna; Kravchenko, Angelina N.; Trushkov, Igor V.; Andreev, Ivan A.
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	8.1644 ± 0.0003 Å
b	9.0953 ± 0.0004 Å
c	13.4123 ± 0.0007 Å
α	72.506 ± 0.004°
β	77.901 ± 0.004°
γ	83.548 ± 0.003°
Cell volume	927.5 ± 0.08 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300287 (current)	2025-07-02	cif/ Adding structures of 7160619, 7160620, 7160621, 7160622 via cif-deposit CGI script.	7160621.cif