Information card for entry 2229661

Structure parameters

• Chemical name: 2,4-Bis(4-propoxyphenyl)-3-azabicyclo[3.3.1]nonan-9-one
• Formula: C26 H33 N O3
• Calculated formula: C26 H33 N O3
• SMILES: CCCOc1ccc(cc1)[C@@H]1N[C@H](c2ccc(cc2)OCCC)[C@H]2C(=O)[C@@H]1CCC2
• Title of publication: 2,4-Bis(4-propoxyphenyl)-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: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o790
• a: 7.3846 ± 0.0004 Å
• b: 29.3963 ± 0.0019 Å
• c: 10.2739 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2230.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes