Information card for entry 7155101

Structure parameters

• Chemical name: 2-benzyl‒2H-pyrazino[1,2-b]isoquinoline-1,4(3H,6H)-dione
• Formula: C19 H16 N2 O2
• Calculated formula: C19 H16 N2 O2
• 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: 6.0126 ± 0.0002 Å
• b: 8.6199 ± 0.0002 Å
• c: 14.4875 ± 0.0004 Å
• α: 87.165 ± 0.001°
• β: 79.597 ± 0.001°
• γ: 86.91 ± 0.001°
• Cell volume: 736.84 ± 0.04 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No