Information card for entry 7248122

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 ų
• 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 Fobs: No