Information card for entry 7117359

Structure parameters

• Chemical name: Rac-2-methyl-1-phenyl-2,3,4,5,6,10b-hexahydro-1H-pyrrolo[2,1-a]isoquinolin-4-ium chloride
• Formula: C19 H22 Cl N
• Calculated formula: C19 H22 Cl N
• SMILES: [Cl-].[NH+]12[C@@H]([C@@H]([C@H](C1)C)c1ccccc1)c1ccccc1CC2.[Cl-].[NH+]12[C@H]([C@H]([C@@H](C1)C)c1ccccc1)c1ccccc1CC2
• 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: 7.4474 ± 0.0003 Å
• b: 16.4971 ± 0.0008 Å
• c: 12.9089 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1585.99 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No