Crystallography Open Database

Information card for entry 7058897

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Coordinates	7058897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N4
Calculated formula	C20 H22 N4
Title of publication	Aminonitrones as Highly Reactive Bifunctional Synthons. Expedient One-pot Route to 5-Amino-1,2,4-triazoles and 5-Amino-1,2,4-oxadiazoles ‒ Potential Antimicrobials Targeting Multi-drug Resistant Bacteria
Authors of publication	Il’in, Mikhail; Sysoeva, Alexandra A.; Bolotin, Dmitrii S.; Novikov, Alexander S.; Suslonov, Vitalii V.; Rogacheva, Elizaveta V.; Kraeva, Liudmila A.; Kukushkin, Vadim Yu.
Journal of publication	New Journal of Chemistry
Year of publication	2019
a	11.8183 ± 0.0004 Å
b	9.0129 ± 0.0004 Å
c	32.7415 ± 0.0011 Å
α	90°
β	91.807 ± 0.003°
γ	90°
Cell volume	3485.8 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0648
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
219410 (current)	2019-10-18	cif/ Adding structures of 7058897, 7058898 via cif-deposit CGI script.	7058897.cif