Information card for entry 2211574

Structure parameters

• Chemical name: (Z)-2-(Thiophen-2-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C12 H13 N O S
• Calculated formula: C12 H13 N O S
• SMILES: s1c(ccc1)/C=C1\N2CCC(C1=O)CC2
• Title of publication: (<i>Z</i>)-2-(Thiophen-2-ylmethylene)-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: o5869 - o5870
• a: 11.0171 ± 0.0002 Å
• b: 5.9253 ± 0.0001 Å
• c: 16.1888 ± 0.0002 Å
• α: 90°
• β: 94.64 ± 0.001°
• γ: 90°
• Cell volume: 1053.34 ± 0.03 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes