Information card for entry 1553932

Structure parameters

• Formula: C44 H31 N3 O
• Calculated formula: C44 H31 N3 O
• SMILES: O(c1ccc(C2=N[C@@]3([C@@]4([C@]2([C@H]4c2ccccc2)c2ccccc2)c2ccccc2)c2nc4c(nc2c2ccccc32)cccc4)cc1)C.O(c1ccc(C2=N[C@]3([C@]4([C@@]2([C@@H]4c2ccccc2)c2ccccc2)c2ccccc2)c2nc4c(nc2c2ccccc32)cccc4)cc1)C
• Title of publication: A highly diastereoselective one-pot three-component 1,3-dipolar cycloaddition of cyclopropenes with azomethine ylides generated from 11H-indeno[1,2-b]-quinoxalin-11-ones
• Authors of publication: Filatov, A. S.; Knyazev, N. A.; Ryazantsev, M. N.; Suslonov, V. V.; Larina, A. G.; Molchanov, A. P.; Kostikov, R. R.; Boitsov, V. M.; Stepakov, A. V.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 595
• a: 9.9057 ± 0.0003 Å
• b: 18.2185 ± 0.0005 Å
• c: 17.9256 ± 0.0005 Å
• α: 90°
• β: 94.694 ± 0.003°
• γ: 90°
• Cell volume: 3224.13 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No