Information card for entry 2011482

Structure parameters

• Chemical name: 2,4-o-tolyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: N1[C@@H]([C@H]2C(=O)[C@@H]([C@@H]1c1c(C)cccc1)CCC2)c1c(cccc1)C
• Title of publication: 2,4-Bis(<i>o</i>-tolyl)-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Vijayalakshmi, L.; Parthasarathi, V.; Venkatraj, M.; Jeyaraman, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1240 - 1241
• a: 7.692 ± 0.003 Å
• b: 16.825 ± 0.003 Å
• c: 13.7247 ± 0.0018 Å
• α: 90°
• β: 99.428 ± 0.018°
• γ: 90°
• Cell volume: 1752.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.086
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes