Information card for entry 7248123

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 ų
• 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 Fobs: No