Crystallography Open Database

Information card for entry 7242164

Preview

Coordinates	7242164.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,7-di(tert-butyl)-2-(4,7-dichloro-8-methyl-2-quinolyl)-4-nitro-1,3-tropolone
Chemical name	5,7-di(tert-butyl)-2-(4,7-dichloro-8-methyl-2-quinolyl)-4-nitro-1,3-tropolone
Formula	C25 H26 Cl2 N2 O4
Calculated formula	C25 H26 Cl2 N2 O4
SMILES	Clc1c2c([nH+]c(C3=C([O-])C(=CC(=C(N(=O)=O)C3=O)C(C)(C)C)C(C)(C)C)c1)c(c(Cl)cc2)C
Title of publication	Design, synthesis and biological evaluation of 2-quinolyl-1,3-tropolone derivatives as new anti-cancer agents
Authors of publication	Gusakov, Evgeniy A.; Topchu, Iuliia A.; Mazitova, Aleksandra M.; Dorogan, Igor V.; Bulatov, Emil R.; Serebriiskii, Ilya G.; Abramova, Zinaida I.; Tupaeva, Inna O.; Demidov, Oleg P.; Toan, Duong Ngoc; Lam, Tran Dai; Bang, Duong Nghia; Boumber, Yanis A.; Sayapin, Yurii A.; Minkin, Vladimir I.
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	8
Pages of publication	4555 - 4571
a	7.669 ± 0.0002 Å
b	9.8456 ± 0.0004 Å
c	15.919 ± 0.0006 Å
α	88.165 ± 0.003°
β	87.926 ± 0.003°
γ	73.153 ± 0.003°
Cell volume	1149.35 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
261183 (current)	2021-01-24	cif/ Adding structures of 7242164 via cif-deposit CGI script.	7242164.cif