Crystallography Open Database

Information card for entry 1569477

Preview

Coordinates	1569477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H14 N4 O2
Calculated formula	C20 H14 N4 O2
SMILES	O=c1n2c(nc3c1cccc3)/C(=N/O)c1c2cccc1.n1ccccc1
Title of publication	Experimental and Computational Investigation of the Oxime Bond Stereochemistry in c-Jun N-terminal Kinase 3 Inhibitors 11H-Indeno[1,2-b]quinoxalin-11-one Oxime and Tryptanthrin-6-oxime
Authors of publication	Matveevskaya, Vladislava V.; Pavlov, Dmitry I.; Kovrizhina, Anastasia R.; Sukhikh, Taisiya S.; Sadykov, Evgeniy H.; Dorovatovskii, Pavel V.; Lazarenko, Vladimir A.; Khlebnikov, Andrei I.; Potapov, Andrei S.
Journal of publication	Pharmaceutics
Year of publication	2023
Journal volume	15
Journal issue	7
Pages of publication	1802
a	5.0745 ± 0.0001 Å
b	12.3974 ± 0.0002 Å
c	25.5587 ± 0.0004 Å
α	90°
β	92.126 ± 0.001°
γ	90°
Cell volume	1606.81 ± 0.05 Å³
Cell temperature	92 ± 2 K
Ambient diffraction temperature	92 ± 2 K
Number of distinct elements	4
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	0.0769
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
285041 (current)	2023-07-06	cif/ Adding structures of 1569477 via cif-deposit CGI script.	1569477.cif