Information card for entry 2211573

Structure parameters

• Chemical name: (Z)-2-(4-Methylbenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C15 H17 N O
• Calculated formula: C15 H17 N O
• SMILES: c1(ccc(cc1)C)/C=C1\N2CCC(C1=O)CC2
• Title of publication: (<i>Z</i>)-2-(4-Methylbenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Authors of publication: Sonar, Vijayakumar N.; M. Venkataraj; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5740 - o5741
• a: 5.8527 ± 0.0002 Å
• b: 9.984 ± 0.0003 Å
• c: 20.3309 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1188 ± 0.06 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: 0.0667
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes