Information card for entry 2211572

Structure parameters

• Chemical name: (Z)-2-(2-Methylbenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C15 H17 N O
• Calculated formula: C15 H17 N O
• SMILES: c1(c(cccc1)C)/C=C1N2CCC(C\1=O)CC2
• Title of publication: (<i>Z</i>)-2-(2-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: o5738 - o5739
• a: 6.6514 ± 0.0001 Å
• b: 22.3378 ± 0.0005 Å
• c: 8.0734 ± 0.0002 Å
• α: 90°
• β: 101.607 ± 0.001°
• γ: 90°
• Cell volume: 1175 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1074
• 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