Information card for entry 7158783

Structure parameters

• Chemical name: (3aS,3bR,11bS)-3,5-bis(4-bromobenzyl)-1-phenyl-1,3a,3b,4,5,11b-hexahydro-2H-diimidazo[1,5-a:4',5'-c]quinoline-2,6(3H)-dione
• Formula: C32 H26 Br2 N4 O2
• Calculated formula: C32 H26 Br2 N4 O2
• SMILES: C1(=O)N(C[C@@H]2[C@@H]3[C@H](c4c(cccc4)N12)N(C(=O)N3Cc1ccc(cc1)Br)c1ccccc1)Cc1ccc(cc1)Br.C1(=O)N(C[C@H]2[C@H]3[C@@H](c4c(cccc4)N12)N(C(=O)N3Cc1ccc(cc1)Br)c1ccccc1)Cc1ccc(cc1)Br
• 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: 9.6635 ± 0.0007 Å
• b: 11.4629 ± 0.0008 Å
• c: 14.1743 ± 0.001 Å
• α: 91.874 ± 0.002°
• β: 106.844 ± 0.002°
• γ: 112.114 ± 0.002°
• Cell volume: 1374.29 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1344
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No