Information card for entry 7158775

Structure parameters

• Formula: C22 H24 N4 O4
• Calculated formula: C22 H24 N4 O4
• SMILES: O=C1N([C@@H]2[C@H](N1C)c1cc(OC)ccc1N1C(=O)N(C[C@H]21)C)c1ccc(OC)cc1.O=C1N([C@H]2[C@@H](N1C)c1cc(OC)ccc1N1C(=O)N(C[C@@H]21)C)c1ccc(OC)cc1
• 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: 9.7783 ± 0.0009 Å
• b: 11.9953 ± 0.001 Å
• c: 17.4364 ± 0.0015 Å
• α: 81.427 ± 0.003°
• β: 83.627 ± 0.004°
• γ: 70.331 ± 0.003°
• Cell volume: 1900.3 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.085
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No