Information card for entry 4515126

Structure parameters

• Formula: C21 H17 N3 O3
• Calculated formula: C21 H17 N3 O3
• SMILES: O=N(=O)c1c(nc2c(C(=O)c3c2cccc3)c1)NCCc1ccc(cc1)C
• Title of publication: Three-Component Cascade Reaction of 1,1-Enediamines, <i>N</i>,<i>N</i>-Dimethylformamide Dimethyl Acetal, and 1,3-Dicarbonyl Compounds: Selective Synthesis of Diverse 2-Aminopyridine Derivatives.
• Authors of publication: Zi, Quan-Xing; Yan, Sheng-Jiao; Yang, Chang-Long; Li, Kun; Lin, Jun
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 2863 - 2873
• a: 26.9468 ± 0.0005 Å
• b: 5.1107 ± 0.0009 Å
• c: 26.9471 ± 0.0005 Å
• α: 90°
• β: 104.23 ± 0.01°
• γ: 90°
• Cell volume: 3597.2 ± 0.7 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No