Information card for entry 4123689

Structure parameters

• Formula: C29 H21 Br2 N O3
• Calculated formula: C29 H21 Br2 N O3
• SMILES: Brc1ccc(C2=C([C@]3(C[C@@H](O2)C(=CC3)C(=O)OCc2ccccc2)c2ccc(Br)cc2)C#N)cc1.Brc1ccc([C@@]23C(=C(O[C@@H](C2)C(=CC3)C(=O)OCc2ccccc2)c2ccc(Br)cc2)C#N)cc1
• Title of publication: Phosphine-Catalyzed Addition/Cycloaddition Domino Reactions of β'-Acetoxy Allenoate: Highly Stereoselective Access to 2-Oxabicyclo[3.3.1]nonane and Cyclopenta[a]pyrrolizine.
• Authors of publication: Gu, Yiting; Hu, Pengfei; Ni, Chunjie; Tong, Xiaofeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6400 - 6406
• a: 10.4205 ± 0.0015 Å
• b: 15.529 ± 0.002 Å
• c: 16.859 ± 0.002 Å
• α: 100.331 ± 0.004°
• β: 107.656 ± 0.003°
• γ: 91.586 ± 0.004°
• Cell volume: 2547.6 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1718
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No