Information card for entry 2202861

Structure parameters

• Chemical name: (Z)-2-Thiophen-3-ylmethylene-1-aza-bicyclo[2.2.2]octan-3-one
• Formula: C12 H13 N O S
• Calculated formula: C12 H13 N O S
• SMILES: O=C1C2CCN(/C1=C\c1cscc1)CC2
• Title of publication: (<i>Z</i>)-2-Thiophen-3-ylmethylene-1-aza-bicyclo[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: 2003
• Journal volume: 59
• Journal issue: 10
• Pages of publication: o1464 - o1466
• a: 11.321 ± 0.001 Å
• b: 5.879 ± 0.0006 Å
• c: 16.1 ± 0.002 Å
• α: 90°
• β: 94.058 ± 0.01°
• γ: 90°
• Cell volume: 1068.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0676
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes