Information card for entry 1553929

Structure parameters

• Formula: C40.35 H35.05 N3 O1.67
• Calculated formula: C40.3506 H35.053 N3 O1.675
• SMILES: [C@]12([C@@]3(c4c(c5ccccc35)nc3ccccc3n4)N[C@@H]([C@]1(c1ccccc1)[C@H]2c1ccccc1)CCO)c1ccccc1.C(C)O.[C@@]12([C@]3(c4c(c5ccccc35)nc3ccccc3n4)N[C@H]([C@@]1(c1ccccc1)[C@@H]2c1ccccc1)CCO)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: 9.0006 ± 0.0003 Å
• b: 13.4106 ± 0.0007 Å
• c: 13.9272 ± 0.0004 Å
• α: 73.859 ± 0.004°
• β: 78.251 ± 0.003°
• γ: 71.617 ± 0.004°
• Cell volume: 1519.94 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.06
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No