Information card for entry 7132886

Structure parameters

• Formula: C20 H16 Br N O
• Calculated formula: C20 H16 Br N O
• SMILES: c1(ccc(cc1)N1CC(=C)[C@]2([C@@H]1C=CC2=O)c1ccccc1)Br.c1(ccc(cc1)N1CC(=C)[C@@]2([C@H]1C=CC2=O)c1ccccc1)Br
• Title of publication: Synthesis of <i>cis</i>-fused cyclopentenone-pyrrolidine scaffolds <i>via</i> sequential aza-Piancatelli and Conia-ene type reactions in one pot.
• Authors of publication: Solanke, Pooja R.; Kumar, Prakash; Mainkar, Prathama S.; Nayani, Kiranmai; Chandrasekhar, Srivari
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 31
• Pages of publication: 4234 - 4237
• a: 10.887 ± 0.002 Å
• b: 13.619 ± 0.003 Å
• c: 11.857 ± 0.002 Å
• α: 90°
• β: 110.116 ± 0.003°
• γ: 90°
• Cell volume: 1650.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No