Information card for entry 4026741

Structure parameters

• Chemical name: (2RS,3SR)-2-Methoxy-2,3,6,7-tetraphenyl-3,4-dihydro-1,4-oxazepin-5(2H)-one
• Formula: C30 H25 N O3
• Calculated formula: C30 H25 N O3
• SMILES: O=C1N[C@@H]([C@](OC(=C1c1ccccc1)c1ccccc1)(OC)c1ccccc1)c1ccccc1.O=C1N[C@H]([C@@](OC(=C1c1ccccc1)c1ccccc1)(OC)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: 24.4292 ± 0.0006 Å
• b: 10.281 ± 0.0003 Å
• c: 21.1739 ± 0.0005 Å
• α: 90°
• β: 117.263 ± 0.01°
• γ: 90°
• Cell volume: 4727.2 ± 0.5 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: 0.0513
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• 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