Crystallography Open Database

Information card for entry 7248122

Preview

Coordinates	7248122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H26 N2 O
Calculated formula	C16 H26 N2 O
SMILES	O=C(Nc1cc(cc(c1)C)C)CN(C(C)C)C(C)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	14.1335 ± 0.0011 Å
b	10.5456 ± 0.0007 Å
c	22.1248 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	3297.6 ± 0.4 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1708
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1301
Weighted residual factors for all reflections included in the refinement	0.1565
Goodness-of-fit parameter for all reflections included in the refinement	0.856
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
289780 (current)	2024-02-10	cif/ Adding structures of 7248120, 7248121, 7248122, 7248123 via cif-deposit CGI script.	7248122.cif