Information card for entry 4026736

Structure parameters

• Chemical name: 6-(4-Nitrophenyl)-3,4,8,9-tetraphenyl-5,7-dioxa-1-azabicylo[4.4.1]undeca-3,8- diene-2,10-dione
• Formula: C38 H26 N2 O6
• Calculated formula: C38 H26 N2 O6
• SMILES: O1C(=C(C(=O)N2C(=O)C(=C(OC1(C2)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Nonconcerted Cycloaddition of 2H-Azirines to Acylketenes: A Route to N-Bridgehead Heterocycles
• Authors of publication: Alexander F. Khlebnikov; Mikhail S. Novikov; Viktoriia V. Pakalnis; Dmitry S. Yufit
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9344 - 9352
• a: 9.5212 ± 0.0003 Å
• b: 10.8122 ± 0.0004 Å
• c: 28.4537 ± 0.0011 Å
• α: 90°
• β: 94.394 ± 0.01°
• γ: 90°
• Cell volume: 2920.56 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.067
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1369
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No