Information card for entry 7155427

Structure parameters

• Chemical name: N-(2,6-dimethylphenyl)-2-(N-(prop-2-yn-1-yl)acetamido)pentanamide
• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: O=C(N(C(CCC)C(=O)Nc1c(cccc1C)C)CC#C)C
• Title of publication: Synthesis of 6-methyl-3,4-dihydropyrazinones using an Ugi 4-CR/allenamide cycloisomerization protocol.
• Authors of publication: Icelo-Ávila, Estefanía; Amador-Sánchez, Yoarhy A; Polindara-García, Luis A; Miranda, Luis D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 2
• Pages of publication: 360 - 372
• a: 9.344 ± 0.003 Å
• b: 22.993 ± 0.007 Å
• c: 16.649 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3577 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1588
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No