Information card for entry 4123688

Structure parameters

• Formula: C25 H26 N2 O3
• Calculated formula: C25 H26 N2 O3
• SMILES: O=C([C@@]1([C@H]2c3n(ccc3)CC2=C(C1)C(=O)OCc1ccccc1)C#N)CCCCC.O=C([C@]1([C@@H]2c3n(ccc3)CC2=C(C1)C(=O)OCc1ccccc1)C#N)CCCCC
• 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: 9.5684 ± 0.0003 Å
• b: 14.1184 ± 0.0005 Å
• c: 33.0217 ± 0.001 Å
• α: 102.271 ± 0.002°
• β: 92.338 ± 0.002°
• γ: 90.158 ± 0.002°
• Cell volume: 4355.1 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.1031
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2363
• Weighted residual factors for all reflections included in the refinement: 0.2713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No