Information card for entry 4028654

Structure parameters

• Formula: C11 H20 Br N
• Calculated formula: C11 H20 Br N
• SMILES: [Br-].[NH2+]1CC[C@H]2CCCC[C@@]12CC=C
• Title of publication: Enantioselective Synthesis of Angularly Substituted 1-Azabicylic Rings: Coupled Dynamic Kinetic Epimerization and Chirality Transfer
• Authors of publication: Zachary D. Aron; Tatsuya Ito; Tricia L. May; Larry E. Overman; Jocelyn Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9929 - 9948
• a: 6.5683 ± 0.0016 Å
• b: 13.156 ± 0.003 Å
• c: 13.674 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1181.6 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No