Information card for entry 2240114

Structure parameters

• Chemical name: 1-[2,4-Bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
• Formula: C24 H29 N O3
• Calculated formula: C24 H29 N O3
• SMILES: COc1ccc([C@H]2[C@@H]3C[C@H]([C@@H](c4ccc(cc4)OC)N2C(=O)C)CCC3)cc1
• Title of publication: Crystal structure of 1-[2,4-bis(4-methoxyphenyl)-3-azabicyclo[3.3.1]nonan-3-yl]ethanone
• Authors of publication: Shreevidhyaa Suressh, V.; Sathya, S.; Akila, A.; Ponnuswamy, S.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1171 - o1172
• a: 7.6309 ± 0.0013 Å
• b: 17.102 ± 0.003 Å
• c: 15.395 ± 0.002 Å
• α: 90°
• β: 93.886 ± 0.005°
• γ: 90°
• Cell volume: 2004.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1211
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2673
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes