Information card for entry 2211515

Structure parameters

• Chemical name: (Z)-2-(Cyclohexylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C14 H21 N O
• Calculated formula: C14 H21 N O
• SMILES: N12\C(=C/C3CCCCC3)C(=O)C(CC1)CC2
• Title of publication: (<i>Z</i>)-2-(Cyclohexylidene)-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: o5576 - o5577
• a: 9.2795 ± 0.0002 Å
• b: 6.7778 ± 0.0001 Å
• c: 9.8401 ± 0.0002 Å
• α: 90°
• β: 101.524 ± 0.0009°
• γ: 90°
• Cell volume: 606.41 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes