Information card for entry 2105615

Structure parameters

• Chemical name: N-Acetyl-2,4-diphenyl-3-azabicyclo[3.3.1]nonane
• Formula: C22 H25 N O
• Calculated formula: C22 H25 N O
• SMILES: CC(=O)N1[C@H]([C@H]2CCC[C@@H]([C@H]1c1ccccc1)C2)c1ccccc1
• Title of publication: Molecular structures and conformations of three 3-azabicyclononanes
• Authors of publication: Kumaran, D.; Ponnuswamy, M. N.; Shanmugam, G.; Ponnuswamy, S.; Jeyaraman, R.; Shivakumar, K.; Fun, H.-K.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 793 - 798
• a: 14.687 ± 0.001 Å
• b: 12.931 ± 0.001 Å
• c: 18.564 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3525.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.0994
• Goodness-of-fit parameter for all reflections: 0.885
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No