Information card for entry 4116228

Structure parameters

• Formula: C21 H24 N2 O2
• Calculated formula: C21 H24 N2 O2
• SMILES: O=C(NCc1ccccc1)C[C@@H]1N([C@@H](C)CC1)C(=O)c1ccccc1.O=C(NCc1ccccc1)C[C@H]1N([C@H](C)CC1)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: 15.2634 ± 0.0006 Å
• b: 6.7949 ± 0.0002 Å
• c: 9.3479 ± 0.0003 Å
• α: 90°
• β: 104.269 ± 0.002°
• γ: 90°
• Cell volume: 939.59 ± 0.06 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.136
• Weighted residual factors for significantly intense reflections: 0.1107
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No