Crystallography Open Database

Information card for entry 7058898

Preview

Coordinates	7058898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N4
Calculated formula	C21 H24 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	24.8112 ± 0.0002 Å
b	16.1728 ± 0.0002 Å
c	9.0705 ± 0.0001 Å
α	90°
β	92.022 ± 0.001°
γ	90°
Cell volume	3637.42 ± 0.07 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	3
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	0.046
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.013
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	7058898.cif