Information card for entry 2238599

Structure parameters

• Chemical name: 2,4-Bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C22 H23 F2 N O
• Calculated formula: C22 H23 F2 N O
• SMILES: O=C1[C@]2(C)CCC[C@@]1(C)[C@H](N[C@H]2c1ccc(cc1)F)c1ccc(cc1)F
• Title of publication: 2,4-Bis(4-fluorophenyl)-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Rizwana Begum, S.; Hema, R.; Venkateswaramoorthi, R.; Krishnasamy, K.; Anitha, A. G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: o1525
• a: 8.847 ± 0.0003 Å
• b: 20.5656 ± 0.0008 Å
• c: 20.6403 ± 0.0009 Å
• α: 90°
• β: 98.633 ± 0.002°
• γ: 90°
• Cell volume: 3712.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No