Information card for entry 7155100

Structure parameters

• Chemical name: 2-(2,6-dimethylphenyl)-9-methyl-2H-pyrazino[1,2-b]isoquinoline-1,4(3H,6H)-dione
• Formula: C21 H20 N2 O2
• Calculated formula: C21 H20 N2 O2
• SMILES: O=C1N2C(=Cc3cc(ccc3C2)C)C(=O)N(C1)c1c(cccc1C)C
• Title of publication: Practical synthesis and cytotoxic evaluation of the pyrazino[1,2-b]-isoquinoline ring system.
• Authors of publication: Hernández-Vázquez, Eduardo; Miranda, Luis D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 4875 - 4884
• a: 13.7074 ± 0.0004 Å
• b: 16.534 ± 0.0005 Å
• c: 7.8722 ± 0.0002 Å
• α: 90°
• β: 103.803 ± 0.002°
• γ: 90°
• Cell volume: 1732.62 ± 0.09 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No