Information card for entry 2236083

Structure parameters

• Chemical name: 2,4-Bis(4-ethoxyphenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C25 H30 N O3
• Calculated formula: C25 H30 N O3
• SMILES: CCOc1ccc(cc1)[C@@H]1N[C@H](c2ccc(cc2)OCC)[C@]2(C(=O)[C@]1(C)CCC2)C
• Title of publication: 2,4-Bis(4-ethoxyphenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Park, Dong Ho; Ramkumar, V.; Parthiban, P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2999
• a: 11.928 ± 0.0004 Å
• b: 26.1702 ± 0.0014 Å
• c: 6.9656 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.37 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes