Information card for entry 4511894

Structure parameters

• Formula: C14 H16 N4 O4
• Calculated formula: C14 H16 N4 O4
• SMILES: C1(=C([O-])N(C(=O)N(C1=O)C)C)c1c(C)[nH+]c2ccccn12.O
• Title of publication: Three-Component Reaction of a 2-Aminoazine, a 2-Oxoaldehyde, and a Cyclic 1,3-Dicarbonyl Compound for the Synthesis of Imidazo[1,2-a]azine Derivatives.
• Authors of publication: Peshkov, Vsevolod A.; Peshkov, Anatoly A.; Pereshivko, Olga P.; Van Hecke, Kristof; Zamigaylo, Lali L.; Van der Eycken, Erik V.; Gorobets, Nikolay Yu
• Journal of publication: ACS combinatorial science
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 535 - 542
• a: 7.7985 ± 0.0007 Å
• b: 8.6433 ± 0.0008 Å
• c: 11.7773 ± 0.0007 Å
• α: 88.318 ± 0.006°
• β: 87.011 ± 0.006°
• γ: 63.972 ± 0.009°
• Cell volume: 712.35 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No