Information card for entry 7158782

Structure parameters

• Chemical name: (3aS,3bS,11bS)-10-bromo-3-(4-bromophenyl)-1,5-dimethyl-1,3a,3b,4,5,11b-hexahydro-2H-diimidazo[1,5-a:4',5'-c]quinoline-2,6(3H)-dione
• Formula: C20 H18 Br2 N4 O2
• Calculated formula: C20 H18 Br2 N4 O2
• SMILES: Brc1ccc(N2[C@@H]3[C@H]4N(c5ccc(Br)cc5[C@@H]3N(C2=O)C)C(=O)N(C)C4)cc1.Brc1ccc(N2[C@H]3[C@@H]4N(c5ccc(Br)cc5[C@H]3N(C2=O)C)C(=O)N(C)C4)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: 14.616 ± 0.003 Å
• b: 9.5381 ± 0.0015 Å
• c: 15.044 ± 0.002 Å
• α: 90°
• β: 117.626 ± 0.005°
• γ: 90°
• Cell volume: 1858.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No