Information card for entry 2225257

Structure parameters

• Chemical name: 2,4-Bis(4-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C21 H21 Cl2 N O
• Calculated formula: C21 H21 Cl2 N O
• SMILES: [C@H]1([C@@]2(CCC[C@H]([C@H](c3ccc(cc3)Cl)N1)C2=O)C)c1ccc(cc1)Cl.[C@@H]1([C@]2(CCC[C@@H]([C@@H](c3ccc(cc3)Cl)N1)C2=O)C)c1ccc(cc1)Cl
• Title of publication: 2,4-Bis(4-chlorophenyl)-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: 3
• Pages of publication: o545
• a: 28.4515 ± 0.0014 Å
• b: 7.038 ± 0.0003 Å
• c: 21.2771 ± 0.0012 Å
• α: 90°
• β: 117.148 ± 0.004°
• γ: 90°
• Cell volume: 3791.2 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes