Information card for entry 1503840

Structure parameters

• Formula: C24 H26 I N O
• Calculated formula: C24 H26 I N O
• SMILES: [C@@H]1(C)c2ccccc2c2ccccc2C[N+]1(C)[C@@H](CO)c1ccccc1.[I-]
• Title of publication: Enantioselective route to 5-methyl- and 5,7-dimethyl-6,7-dihydro-5H-dibenz[c,e]azepine: secondary amines with switchable axial chirality.
• Authors of publication: Pira, Silvain L.; Wallace, Timothy W.; Graham, Jonathan P.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 1663 - 1666
• a: 10.0965 ± 0.0003 Å
• b: 13.5161 ± 0.0005 Å
• c: 15.1758 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2070.97 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1163
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1616
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No