Information card for entry 4026737

Structure parameters

• Chemical name: (6RS,7RS)-7-Methyl-3,4,6-triphenyl-5-oxa-1-azabicyclo[4.1.0]hept-3-en-2-one
• Formula: C24 H19 N O2
• Calculated formula: C24 H19 N O2
• SMILES: O1[C@@]2(N(C(=O)C(=C1c1ccccc1)c1ccccc1)[C@H]2C)c1ccccc1.O1[C@]2(N(C(=O)C(=C1c1ccccc1)c1ccccc1)[C@@H]2C)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: 9.6834 ± 0.0002 Å
• b: 19.3806 ± 0.0004 Å
• c: 19.9584 ± 0.0004 Å
• α: 90°
• β: 98.464 ± 0.01°
• γ: 90°
• Cell volume: 3704.8 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• 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: No
• Has Fobs: No