Information card for entry 2224821

Structure parameters

• Chemical name: 2,4-Bis(3-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C22 H25 N O3
• Calculated formula: C22 H25 N O3
• SMILES: [C@@H]1([C@H]2CCC[C@@H]([C@@H](c3cccc(c3)OC)N1)C2=O)c1cccc(c1)OC
• Title of publication: 2,4-Bis(3-methoxyphenyl)-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: o48 - o49
• a: 22.3843 ± 0.0009 Å
• b: 6.5666 ± 0.0003 Å
• c: 13.0745 ± 0.0004 Å
• α: 90°
• β: 106.382 ± 0.002°
• γ: 90°
• Cell volume: 1843.78 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes