Information card for entry 1553930

Structure parameters

• Formula: C39 H29 N3 O2
• Calculated formula: C39 H29 N3 O2
• SMILES: [C@]12([C@@]3(c4nc5c(cccc5)nc4c4ccccc34)N[C@@H]([C@@]1([C@H]2C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1.[C@@]12([C@]3(c4nc5c(cccc5)nc4c4ccccc34)N[C@H]([C@]1([C@@H]2C(=O)OC)c1ccccc1)c1ccccc1)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: 9.8591 ± 0.0003 Å
• b: 17.6789 ± 0.0006 Å
• c: 16.9614 ± 0.0006 Å
• α: 90°
• β: 96.753 ± 0.003°
• γ: 90°
• Cell volume: 2935.83 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1249
• 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: Yes
• Has Fobs: No