Information card for entry 7158774

Structure parameters

• Formula: C20 H20 N4 O2
• Calculated formula: C20 H20 N4 O2
• SMILES: O=C1N([C@H]2[C@@H](N1C)c1ccccc1N1C(=O)N(C[C@H]21)C)c1ccccc1.O=C1N([C@@H]2[C@H](N1C)c1ccccc1N1C(=O)N(C[C@@H]21)C)c1ccccc1
• Title of publication: Diastereoselective intramolecular cyclization/Povarov reaction cascade for the one-pot synthesis of polycyclic quinolines.
• Authors of publication: Kuznetsova, E. A.; Smolobochkin, A. V.; Rizbayeva, T. S.; Gazizov, A. S.; Voronina, J. K.; Lodochnikova, O. A.; Gerasimova, D. P.; Dobrynin, A. B.; Syakaev, V. V.; Shurpik, D. N.; Stoikov, I. I.; Burilov, A. R.; Pudovik, M. A.; Sinyashin, O. G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 5515 - 5519
• a: 9.659 ± 0.003 Å
• b: 18.266 ± 0.005 Å
• c: 10.132 ± 0.003 Å
• α: 90°
• β: 113.345 ± 0.01°
• γ: 90°
• Cell volume: 1641.3 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0997
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No