Crystallography Open Database

Information card for entry 7160622

Preview

Coordinates	7160622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N3 O4 S
Calculated formula	C20 H21 N3 O4 S
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	8.7891 ± 0.0001 Å
b	10.3473 ± 0.0001 Å
c	21.3735 ± 0.0002 Å
α	90°
β	93.351 ± 0.001°
γ	90°
Cell volume	1940.46 ± 0.03 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0408
Weighted residual factors for significantly intense reflections	0.1151
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	7160622.cif