Crystallography Open Database

Information card for entry 7248123

Preview

Coordinates	7248123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H22 N2 O3
Calculated formula	C15 H22 N2 O3
SMILES	O(c1c(NC(=O)CN2CCCCC2)ccc(OC)c1)C
Title of publication	Crystal structure, quantum chemical insights, and molecular docking studies of Naryl-2-(N-disubstituted) acetamide compounds: potential inhibitors for neurodegenerative enzymes
Authors of publication	Camargo-Ayala, Lorena; Bedoya, Mauricio; Prent-Peñaloza, Luis; Polo-Cuadrado, Efraín; Osorio, Edison; Brito, Iván; Delgado, Gerzon E.; González, Wendy; Gutierrez, Margarita
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	8
Pages of publication	5222 - 5233
a	7.1033 ± 0.0004 Å
b	23.7608 ± 0.0014 Å
c	18.3655 ± 0.0011 Å
α	90°
β	93.527 ± 0.004°
γ	90°
Cell volume	3093.9 ± 0.3 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2058
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
292638 (current)	2024-06-28	cif/7: Fixing Z values and formulae	7248123.cif
289780	2024-02-10	cif/ Adding structures of 7248120, 7248121, 7248122, 7248123 via cif-deposit CGI script.	7248123.cif