Information card for entry 4035020

Structure parameters

• Formula: C16 H18 Br N O2
• Calculated formula: C16 H18 Br N O2
• SMILES: Brc1cc2[C@@H]3OCC[C@@H]3CN3C[C@H]4[C@H](OCC4)c(c23)c1
• Title of publication: Calix[n]arene-Catalyzed Three-Component Povarov Reaction: Microwave-Assisted Synthesis of Julolidines and Mechanistic Insights.
• Authors of publication: Abranches, Paula Aline da Silva; de Paiva, Walysson Ferreira; de Fátima, Ângelo; Martins, Felipe Terra; Fernandes, Sergio Antonio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1761 - 1771
• a: 7.991 ± 0.003 Å
• b: 8.632 ± 0.003 Å
• c: 11.023 ± 0.004 Å
• α: 109.502 ± 0.016°
• β: 100.029 ± 0.016°
• γ: 93.386 ± 0.016°
• Cell volume: 700.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0323
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No