Information card for entry 2207953

Structure parameters

• Chemical name: (Z)-2-(4-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C15 H17 N O2
• Calculated formula: C15 H17 N O2
• SMILES: c1(ccc(OC)cc1)/C=C1\N2CCC(C1=O)CC2
• Title of publication: (<i>Z</i>)-2-(4-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 E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o396 - o397
• a: 5.8425 ± 0.0002 Å
• b: 9.9252 ± 0.0003 Å
• c: 21.3739 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1239.43 ± 0.07 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes