Information card for entry 7158780

Structure parameters

• Chemical name: (10cS,13aS,13bR)-2,11-dimethyl-13-(naphthalen-2-yl)-1,10c,11,13,13a,13b-hexahydro-3H-benzo[f]diimidazo[1,5-a:4',5'-c]quinoline-3,12(2H)-dione
• Formula: C28 H24 N4 O2
• Calculated formula: C28 H24 N4 O2
• SMILES: O=C1N(c2cc3c(cccc3)cc2)[C@H]2[C@@H](N1C)c1c(N3C(=O)N(C[C@H]23)C)ccc2c1cccc2.O=C1N(c2cc3c(cccc3)cc2)[C@@H]2[C@H](N1C)c1c(N3C(=O)N(C[C@@H]23)C)ccc2c1cccc2
• 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: 9.118 ± 0.004 Å
• b: 10.799 ± 0.004 Å
• c: 10.873 ± 0.005 Å
• α: 90.043 ± 0.014°
• β: 100.093 ± 0.012°
• γ: 95.192 ± 0.012°
• Cell volume: 1049.6 ± 0.8 ų
• Cell temperature: 100 ± 2 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: 0.0702
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No