Information card for entry 4114360

Structure parameters

• Formula: C20 H28 N2 O5
• Calculated formula: C20 H28 N2 O5
• SMILES: O1[C@H]2CCCCCC[C@@H]2C[C@H]1CCCOC(=O)Nc1ccc(N(=O)=O)cc1.O1[C@@H]2CCCCCC[C@H]2C[C@@H]1CCCOC(=O)Nc1ccc(N(=O)=O)cc1
• Title of publication: Nucleophilic Additions to Fused Bicyclic Five-Membered Ring Oxocarbenium Ions: Evidence for Preferential Attack on the Inside Face
• Authors of publication: Deborah M. Smith; Michelle B. Tran; K. A. Woerpel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14149 - 14152
• a: 6.1314 ± 0.0003 Å
• b: 12.8797 ± 0.0007 Å
• c: 13.1406 ± 0.0007 Å
• α: 98.324 ± 0.001°
• β: 103.448 ± 0.001°
• γ: 101.176 ± 0.001°
• Cell volume: 970.33 ± 0.09 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 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: 0.0903
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No