Crystallography Open Database

Information card for entry 7160429

Preview

Coordinates	7160429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Cl N2 O
Calculated formula	C18 H15 Cl N2 O
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	18.3294 ± 0.0019 Å
b	14.7101 ± 0.0015 Å
c	5.7414 ± 0.0005 Å
α	90°
β	93.577 ± 0.006°
γ	90°
Cell volume	1545 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1804
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1679
Goodness-of-fit parameter for all reflections included in the refinement	0.923
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
301126 (current)	2025-07-06	cif/ Updating files of 7160429, 7160430, 7160431, 7160432, 7160433 Original log message: Adding full bibliography for 7160429--7160433.cif.	7160429.cif
298535	2025-03-20	cif/ Adding structures of 7160429, 7160430, 7160431, 7160432, 7160433 via cif-deposit CGI script.	7160429.cif