Information card for entry 1553928

Structure parameters

• Formula: C36 H29 N3
• Calculated formula: C36 H29 N3
• SMILES: N12[C@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@]3([C@]([C@@H]1CCC2)(c1ccccc1)[C@@H]3C=C)c1ccccc1.N12[C@@]3(c4ccccc4c4nc5c(nc34)cccc5)[C@@]3([C@@]([C@H]1CCC2)(c1ccccc1)[C@H]3C=C)c1ccccc1
• 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: 16.4746 ± 0.0007 Å
• b: 9.1306 ± 0.0003 Å
• c: 19.2167 ± 0.0008 Å
• α: 90°
• β: 113.764 ± 0.005°
• γ: 90°
• Cell volume: 2645.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0512
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No