Information card for entry 7221835

Structure parameters

• Common name: 5e
• 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: C25 H26 N6 O5
• Calculated formula: C25 H26 N6 O5
• SMILES: O(C(=O)/C=C\1N(c2nc3c(nc2N(C1=O)Cc1ccccc1)ccc(N(=O)=O)c3)CCCN(C)C)C
• 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: 5.8603 ± 0.0005 Å
• b: 11.0162 ± 0.0013 Å
• c: 19.371 ± 0.002 Å
• α: 76.719 ± 0.007°
• β: 87.487 ± 0.006°
• γ: 80.98 ± 0.006°
• Cell volume: 1202 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1671
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No