Information card for entry 4515125

Structure parameters

• Formula: C18 H18 Cl N3 O3
• Calculated formula: C18 H18 Cl N3 O3
• SMILES: Clc1ccc(CNc2nc3c(cc2N(=O)=O)C(=O)CC(C3)(C)C)cc1
• 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: 6.2644 ± 0.0009 Å
• b: 9.8335 ± 0.0014 Å
• c: 27.698 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1706.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No