Information card for entry 7155429

Structure parameters

• Chemical name: 2-(2,6-Dimethylphenyl)-1,4-dimethylpyrazino[2,1-a]isoindole-3,6(2H,4H)-dione
• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: O=C1N(C(=C2N(C1C)C(=O)c1ccccc21)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: 8.2348 ± 0.0007 Å
• b: 26.914 ± 0.002 Å
• c: 8.2642 ± 0.0007 Å
• α: 90°
• β: 108.859 ± 0.002°
• γ: 90°
• Cell volume: 1733.3 ± 0.2 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: 0.0664
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No