Crystallography Open Database

Information card for entry 7221878

Preview

Structure parameters

Formula	C21 H11 F3 N4 O6
Calculated formula	C21 H11 F3 N4 O6
SMILES	n1c(n(c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O)c2c1cccc2)c1cc2OCOc2cc1
Title of publication	Synthesis, biological evaluation and molecular modeling of 1H-benzo[d]imidazole derivatives as novel anti-tubulin polymerization agents
Authors of publication	Zhu, Hai-Liang; Wang, Fang; Wang, Xue; Zhang, Min Xia; Yang, Yong-Hua
Journal of publication	RSC Adv.
Year of publication	2015
a	8.5592 ± 0.0004 Å
b	16.624 ± 0.0008 Å
c	14.1389 ± 0.0006 Å
α	90°
β	96.372 ± 0.002°
γ	90°
Cell volume	1999.37 ± 0.16 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
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	0.0819
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1338
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7221878.cif
205752	2018-01-26	cif/7 Fixing some Z values and formulae	7221878.cif
153666	2015-08-26	cif/ Adding structures of 7221878 via cif-deposit CGI script.	7221878.cif