Information card for entry 2224822

Structure parameters

• Chemical name: 2,4-Bis(2-fluorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C21 H21 F2 N O
• Calculated formula: C21 H21 F2 N O
• SMILES: C1[C@@H]2[C@H](c3c(cccc3)F)N[C@@H]([C@](CC1)(C2=O)C)c1ccccc1F.C1[C@H]2[C@@H](c3c(cccc3)F)N[C@H]([C@@](CC1)(C2=O)C)c1ccccc1F
• Title of publication: 2,4-Bis(2-fluorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Ramkumar, V.; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o194 - o195
• a: 7.8481 ± 0.0003 Å
• b: 10.5417 ± 0.0004 Å
• c: 10.9333 ± 0.0004 Å
• α: 76.196 ± 0.002°
• β: 80.026 ± 0.002°
• γ: 86.014 ± 0.002°
• Cell volume: 864.76 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes