Crystallography Open Database

Information card for entry 1558719

Preview

Coordinates	1558719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 F6 N2 O3
Calculated formula	C19 H16 F6 N2 O3
SMILES	FC(F)(F)c1cc(C(=O)N(C(C)C)c2ccc(cc2)C(=O)NO)cc(c1)C(F)(F)F
Title of publication	Characterization of Conformationally Constrained Benzanilide Scaffolds for Potent and Selective HDAC8 Targeting.
Authors of publication	Hassan, Muhammad Murtaza; Israelian, Johan; Nawar, Nabanita; Ganda, Giovanni; Manaswiyoungkul, Pimyupa; Raouf, Yasir; Armstrong, David; Sedighi, Abootaleb; Olaoye, Olasunkanmi O.; Erdogan, Fettah; Cabral, Aaron D.; Angeles, Fabrizio; Altintas, Rabia; de Araujo, Elvin D.; Gunning, Patrick Thomas
Journal of publication	Journal of medicinal chemistry
Year of publication	2020
a	9.449 ± 0.001 Å
b	19.372 ± 0.0018 Å
c	21.3178 ± 0.0019 Å
α	90°
β	97.644 ± 0.007°
γ	90°
Cell volume	3867.5 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.2092
Residual factor for significantly intense reflections	0.1136
Weighted residual factors for significantly intense reflections	0.267
Weighted residual factors for all reflections included in the refinement	0.3501
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
254706 (current)	2020-08-01	cif/ Adding structures of 1558719 via cif-deposit CGI script.	1558719.cif