Information card for entry 7158778

Structure parameters

• Formula: C20 H18 Cl2 N4 O2
• Calculated formula: C20 H18 Cl2 N4 O2
• SMILES: Clc1cc2[C@@H]3N(C(=O)N([C@@H]3[C@H]3N(c2cc1)C(=O)N(C3)C)c1ccc(Cl)cc1)C.Clc1cc2[C@H]3N(C(=O)N([C@H]3[C@@H]3N(c2cc1)C(=O)N(C3)C)c1ccc(Cl)cc1)C
• 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: 8.8126 ± 0.0004 Å
• b: 23.7747 ± 0.0009 Å
• c: 9.4899 ± 0.0004 Å
• α: 90°
• β: 110.606 ± 0.001°
• γ: 90°
• Cell volume: 1861.09 ± 0.14 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 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: 0.0476
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No