Information card for entry 7221836

Structure parameters

• Chemical name: (E)-methyl 2-(4-benzyl-1-(3-(dimethylamino)propyl)-8-nitro-3-oxo-3,4-dihydropyrazino[2,3-b]quinoxalin-2(1H)-ylidene)acetate
• Formula: C16 H15 N5 O3
• Calculated formula: C16 H15 N5 O3
• Title of publication: Synthesis of a visibly emissive 9-nitro-2,3-dihydro-1H-pyrimido[1,2-a]quinoxalin-5-amine scaffold with large stokes shift and live cell imaging
• Authors of publication: Kanungo, Ajay; Patra, Dipendu; Mukherjee, Sanghamitra; Mahata, Tridib; Maulik, Prakas R.; Dutta, Sanjay
• Journal of publication: RSC Adv.
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 87
• Pages of publication: 70958
• a: 8.4267 ± 0.0009 Å
• b: 10.4362 ± 0.0012 Å
• c: 17.949 ± 0.002 Å
• α: 90°
• β: 100.189 ± 0.007°
• γ: 90°
• Cell volume: 1553.6 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No