Information card for entry 2221356

Structure parameters

• Chemical name: 2,4-Bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C20 H19 Cl2 N O
• Calculated formula: C20 H19 Cl2 N O
• SMILES: [C@@H]1([C@H]2CCC[C@@H]([C@@H](c3cccc(c3)Cl)N1)C2=O)c1cccc(c1)Cl
• Title of publication: 2,4-Bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Ramkumar, V.; Santan, H. D.; Kim, Jong Tae; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o840
• a: 6.995 ± 0.0014 Å
• b: 12.18 ± 0.002 Å
• c: 20.77 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1769.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes