Crystallography Open Database

Information card for entry 7160431

Preview

Coordinates	7160431.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O2
Calculated formula	C22 H20 N2 O2
Title of publication	The IMDAV reaction between 3-(isoxazol-3-yl)allylamines and maleic anhydrides: an unusual approach to pyrrolo[3,4-<i>c</i>]pyridine derivatives, possessing anti-inflammatory activity.
Authors of publication	Zaytsev, Vladimir P.; Simakova, Daria N.; Maslova, Viktoria S.; Ilyushenkova, Valentina V.; Novikov, Roman A.; Grigoriev, Mikhail S.; Danilov, Roman D.; Litvinov, Roman; Kolesnik, Irina A.; Potkin, Vladimir I.; Zubkov, Fedor I.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	16
Pages of publication	3925 - 3936
a	13.6337 ± 0.0012 Å
b	12.034 ± 0.0009 Å
c	11.0008 ± 0.0009 Å
α	90°
β	107.466 ± 0.005°
γ	90°
Cell volume	1721.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.1381
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301126 (current)	2025-07-06	cif/ Updating files of 7160429, 7160430, 7160431, 7160432, 7160433 Original log message: Adding full bibliography for 7160429--7160433.cif.	7160431.cif
298535	2025-03-20	cif/ Adding structures of 7160429, 7160430, 7160431, 7160432, 7160433 via cif-deposit CGI script.	7160431.cif