Information card for entry 2230425

Structure parameters

• Chemical name: 2,4-Bis(2-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C25 H31 N O3
• Calculated formula: C25 H31 N O3
• SMILES: [C@@H]1([C@H]2CC(C[C@@H]([C@@H](c3c(cccc3)OCC)N1)C2=O)C)c1ccccc1OCC
• Title of publication: 2,4-Bis(2-ethoxyphenyl)-7-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Ramkumar, V.; Park, Dong Ho; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1475 - o1476
• a: 10.3147 ± 0.0006 Å
• b: 11.8817 ± 0.0006 Å
• c: 18.7809 ± 0.001 Å
• α: 90°
• β: 100.866 ± 0.002°
• γ: 90°
• Cell volume: 2260.4 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0767
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes