Information card for entry 4026739

Structure parameters

• Chemical name: (7'RS,8a'SR)-7'-Benzoyl-2',3',7',8a'-tetraphenylspiro[fluorene-9,8'- pyrrolo[2,1-b][1,3]oxazine]-4',6'(7'H,8a'H)-dione
• Formula: C51 H35 Cl2 N O4
• Calculated formula: C51 H35 Cl2 N O4
• SMILES: O=C1N2[C@](OC(=C1c1ccccc1)c1ccccc1)(C1([C@@](C2=O)(c2ccccc2)C(=O)c2ccccc2)c2ccccc2c2ccccc12)c1ccccc1.ClCCl.O=C1N2[C@@](OC(=C1c1ccccc1)c1ccccc1)(C1([C@](C2=O)(c2ccccc2)C(=O)c2ccccc2)c2ccccc2c2ccccc12)c1ccccc1.ClCCl
• 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: 14.3216 ± 0.0005 Å
• b: 14.1401 ± 0.0005 Å
• c: 20.2005 ± 0.0007 Å
• α: 90°
• β: 93.068 ± 0.01°
• γ: 90°
• Cell volume: 4084.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0843
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• 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