Information card for entry 7155428

Structure parameters

• Chemical name: 4-Acetyl-1-(2,6-dimethylphenyl)-6-methyl-3-propyl-3,4-dihydropyrazin-2(1H)-one
• Formula: C18 H24 N2 O2
• Calculated formula: C18 H24 N2 O2
• SMILES: O=C1N(C(=CN(C1CCC)C(=O)C)C)c1c(cccc1C)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: 7.2997 ± 0.0003 Å
• b: 8.7192 ± 0.0003 Å
• c: 27.1071 ± 0.0011 Å
• α: 90°
• β: 97.636 ± 0.001°
• γ: 90°
• Cell volume: 1710 ± 0.12 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No