Information card for entry 2105614

Structure parameters

• Chemical name: N-Methyl-2,4-diphenyl-7-tertiary butyl 3-azabicyclo[3.3.1]nonane
• Formula: C25 H33 N
• Calculated formula: C25 H33 N
• SMILES: [C@@H]12[C@H](N([C@H]([C@@H](CC(C1)C(C)(C)C)C2)c1ccccc1)C)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: 13.667 ± 0.001 Å
• b: 16.414 ± 0.002 Å
• c: 9.409 ± 0.001 Å
• α: 90°
• β: 94.54 ± 0.01°
• γ: 90°
• Cell volume: 2104.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections: 0.1848
• Weighted residual factors for significantly intense reflections: 0.1537
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No