Information card for entry 4116229

Structure parameters

• Formula: C22 H26 N2 O2
• Calculated formula: C22 H26 N2 O2
• SMILES: O=C(NCc1ccccc1)C[C@H]1N([C@H](C)CCC1)C(=O)c1ccccc1.O=C(NCc1ccccc1)C[C@@H]1N([C@@H](C)CCC1)C(=O)c1ccccc1
• Title of publication: Stereoselective Construction of trans-Disubstituted Azabicycles Using Oxauracil as a Novel Free Radical Acceptor
• Authors of publication: P. Andrew Evans; Thara Manangan; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 11009 - 11010
• a: 10.5766 ± 0.0001 Å
• b: 9.7748 ± 0.0002 Å
• c: 19.1768 ± 0.0004 Å
• α: 90°
• β: 98.416 ± 0.001°
• γ: 90°
• Cell volume: 1961.23 ± 0.06 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections: 0.1627
• Weighted residual factors for significantly intense reflections: 0.1526
• Goodness-of-fit parameter for all reflections: 1.071
• Goodness-of-fit parameter for significantly intense reflections: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No