Information card for entry 4033741

Structure parameters

• Formula: C20 H17 F2 N3 O4
• Calculated formula: C20 H17 F2 N3 O4
• SMILES: Fc1ccc(n2c(N)c(N(=O)=O)c(c2CC(=O)OCC)c2ccc(F)cc2)cc1
• Title of publication: Cascade Reaction of Morita-Baylis-Hillman Acetates with 1,1-Enediamines or Heterocyclic Ketene Aminals: Synthesis of Highly Functionalized 2-Aminopyrroles.
• Authors of publication: Liu, Jin; Li, Qi; Cao, Zheng-Mao; Jin, Yi; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 4
• Pages of publication: 1797 - 1807
• a: 9.1649 ± 0.0013 Å
• b: 10.6661 ± 0.0015 Å
• c: 19.06 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1863.2 ± 0.5 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: 0.0695
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No