Information card for entry 2105616

Structure parameters

• Chemical name: N-Methyl-2,4-diorthomethyl phenyl-9-hydroxy 3-azabicyclo[3.3.1]nonane
• Formula: C23 H29 N O
• Calculated formula: C23 H29 N O
• SMILES: [C@H]12[C@@H](N([C@@H]([C@H](CCC1)C2O)c1c(cccc1)C)C)c1c(cccc1)C
• 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: 7.638 ± 0.001 Å
• b: 13.188 ± 0.001 Å
• c: 18.865 ± 0.002 Å
• α: 90°
• β: 97.94 ± 0.01°
• γ: 90°
• Cell volume: 1882.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.122
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No