Crystallography Open Database

Information card for entry 1558720

Preview

Structure parameters

Formula	C22 H26 N2 O3
Calculated formula	C22 H26 N2 O3
SMILES	O=C(NO)c1ccc(N(CC2CC2)C(=O)c2cc(ccc2)C(C)(C)C)cc1
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	21.4182 ± 0.0005 Å
b	22.3478 ± 0.0005 Å
c	9.3093 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4455.89 ± 0.17 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1313
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.111
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558720.cif
254707	2020-08-01	cif/ Adding structures of 1558720 via cif-deposit CGI script.	1558720.cif