Information card for entry 2015129

Structure parameters

• Chemical name: (Z)-2-(3-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: N12/C(=C\c3cccc(OC)c3)C(=O)C(CC1)CC2
• Title of publication: (<i>Z</i>)-2-(3-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Authors of publication: Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o660 - o661
• a: 5.886 ± 0.0002 Å
• b: 10.4741 ± 0.0004 Å
• c: 20.2724 ± 0.0008 Å
• α: 81.09 ± 0.002°
• β: 89.223 ± 0.002°
• γ: 80.845 ± 0.002°
• Cell volume: 1218.92 ± 0.08 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes