Information card for entry 4028653

Structure parameters

• Formula: C10 H18 Br N
• Calculated formula: C10 H18 Br N
• SMILES: [Br-].[NH2+]1CC[C@H]2CCC[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: 8.615 ± 0.0007 Å
• b: 10.6071 ± 0.0009 Å
• c: 11.8897 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1086.48 ± 0.16 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No