Information card for entry 2219278

Structure parameters

• Chemical name: 2,4-Bis(3-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C20 H19 F2 N O
• Calculated formula: C20 H19 F2 N O
• SMILES: O=C1[C@@H]2CCC[C@H]1[C@H](N[C@H]2c1cccc(c1)F)c1cccc(c1)F
• Title of publication: 2,4-Bis(3-fluorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Thirumurugan, K.; Ramkumar, V.; Pazhamalai, S.; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1708 - o1709
• a: 7.3844 ± 0.0002 Å
• b: 21.5172 ± 0.001 Å
• c: 10.2608 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1630.36 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0716
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes