Information card for entry 2218929

Structure parameters

• Chemical name: 2,4-Bis(2-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](c3c(cccc3)Cl)N1)C2=O)c1ccccc1Cl
• Title of publication: 2,4-Bis(2-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Authors of publication: Parthiban, P.; Ramkumar, V.; Kim, Min Sung; Lim, Kwon Taek; Jeong, Yeon Tae
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1586
• a: 7.707 ± 0.0015 Å
• b: 10.68 ± 0.002 Å
• c: 11 ± 0.002 Å
• α: 101.78 ± 0.03°
• β: 92.82 ± 0.03°
• γ: 98.13 ± 0.03°
• Cell volume: 874.6 ± 0.3 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: 0.0967
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.304
• Weighted residual factors for all reflections included in the refinement: 0.3089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes