Information card for entry 4033742

Structure parameters

• Formula: C17 H19 N3 O4
• Calculated formula: C17 H19 N3 O4
• SMILES: O(C(=O)Cc1n2c(NCCC2)c(N(=O)=O)c1c1ccccc1)CC
• 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: 13.34 ± 0.003 Å
• b: 16.49 ± 0.006 Å
• c: 16.496 ± 0.003 Å
• α: 64.74 ± 0.012°
• β: 82 ± 0.03°
• γ: 81.992 ± 0.016°
• Cell volume: 3236.9 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1734
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2024
• Weighted residual factors for all reflections included in the refinement: 0.2284
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No