Information card for entry 4037712

Structure parameters

• Formula: C29 H19 Cl F2 N2 O5
• Calculated formula: C29 H19 Cl F2 N2 O5
• SMILES: Clc1ccc(C(=O)C2=C3N([C@@](O)(c4ccc(F)c(c4)F)/C2=C2/C(=O)Oc4c(C2=O)cccc4)CCCN3)cc1
• Title of publication: Multicomponent cascade reaction by metal-free aerobic oxidation for synthesis of highly functionalized 2-amino-4-cumarinyl-5-arylpyrroles.
• Authors of publication: Zi, Quan-Xing; Yang, Chang-Long; Li, Kun; Luo, Qin; Lin, Jun; Yan, Sheng-Jiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.589 ± 0.002 Å
• b: 15.353 ± 0.004 Å
• c: 22.146 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2920.3 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• 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: 0.185
• Residual factor for significantly intense reflections: 0.1082
• Weighted residual factors for significantly intense reflections: 0.2631
• Weighted residual factors for all reflections included in the refinement: 0.2952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.587
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No