Information card for entry 4029326

Structure parameters

• Chemical name: 4,6,8-Triphenyl-5,7-dioxa-1-azabicyclo[4.4.1]undeca-3,8-diene-2,10-dione
• Formula: C26 H19 N O4
• Calculated formula: C26 H19 N O4
• SMILES: O=C1N2C(=O)C=C(OC(OC(=C1)c1ccccc1)(C2)c1ccccc1)c1ccccc1
• Title of publication: Domino reactions of 2H-azirines with acylketenes from furan-2,3-diones: Competition between the formation of ortho-fused and bridged heterocyclic systems.
• Authors of publication: Khlebnikov, Alexander F.; Novikov, Mikhail S.; Pakalnis, Viktoriia V.; Iakovenko, Roman O.; Yufit, Dmitry S.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2014
• Journal volume: 10
• Pages of publication: 784 - 793
• a: 14.56 ± 0.0005 Å
• b: 17.9642 ± 0.0006 Å
• c: 17.1799 ± 0.0006 Å
• α: 90°
• β: 105.85 ± 0.001°
• γ: 90°
• Cell volume: 4322.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0704
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No