Information card for entry 4102034

Structure parameters

• Formula: C17 H24 Br N
• Calculated formula: C17 H24 Br N
• SMILES: [Br-].[NH2+]1[C@@]2([C@H](CCC1)CCC2)C/C=C/c1ccccc1
• Title of publication: Enantioselective Synthesis of Angularly Substituted 1-Azabicyclic Ring Systems: Dynamic Kinetic Resolution Using Aza-Cope Rearrangements
• Authors of publication: Tatsuya Ito; Larry E. Overman; Jocelyn Wang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3272 - 3273
• a: 7.3944 ± 0.0005 Å
• b: 9.7049 ± 0.0007 Å
• c: 21.9189 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1572.94 ± 0.19 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No