Information card for entry 4026740

Structure parameters

• Chemical name: (Z)-Methyl 3-(5-oxo-2,6,7-triphenyl-2,3,4,5-tetrahydro-1,4-oxazepin-2-yloxy)- 2,3-diphenylacrylate
• Formula: C41 H37 N O6
• Calculated formula: C41 H37 N O6
• SMILES: O1C(=C(C(=O)NCC1(O/C(=C(\C(=O)OC)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.OCC
• 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: 10.1297 ± 0.0003 Å
• b: 12.8314 ± 0.0004 Å
• c: 14.6074 ± 0.0004 Å
• α: 96.969 ± 0.01°
• β: 104.944 ± 0.01°
• γ: 106.416 ± 0.01°
• Cell volume: 1720.58 ± 0.19 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0827
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• 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