Crystallography Open Database

Information card for entry 1569478

Preview

Coordinates	1569478.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H9 N3 O
Calculated formula	C15 H9 N3 O
SMILES	O/N=C\1c2nc3c(nc2c2c1cccc2)cccc3
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	4.4961 ± 0.0001 Å
b	23.1804 ± 0.0004 Å
c	14.3978 ± 0.0003 Å
α	90°
β	98.812 ± 0.001°
γ	90°
Cell volume	1482.85 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	I 1 a 1
Hall space group symbol	I -2ya
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1062
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
285042 (current)	2023-07-06	cif/ Adding structures of 1569478 via cif-deposit CGI script.	1569478.cif