Information card for entry 7117360

Structure parameters

• Chemical name: Rac-1-(4-bromophenyl)-3-phenyloctahydropyrrolizin-4-ium-4-yl)trihydroborate
• Formula: C20 H23 Br N
• Calculated formula: C20 H23 Br N
• SMILES: Brc1ccc([C@H]2[C@@H]3[N]([C@H](C2)c2ccccc2)(CCC3)[BH3])cc1.Brc1ccc([C@@H]2[C@H]3[N]([C@@H](C2)c2ccccc2)(CCC3)[BH3])cc1
• Title of publication: C-H functionalization of cyclic amines: redox-annulations with alpha,beta-unsaturated carbonyl compounds
• Authors of publication: YoungKu Kang; Matthew T. Richers; Conrad H. Sawicki; Daniel Seidel
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 10648
• a: 13.9903 ± 0.0005 Å
• b: 6.5457 ± 0.0003 Å
• c: 19.158 ± 0.0007 Å
• α: 90°
• β: 103.355 ± 0.0008°
• γ: 90°
• Cell volume: 1706.97 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No