Information card for entry 2202871

Structure parameters

• Chemical name: (Z)-(2-Benzo[b]thiophen-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C16 H15 N O S
• Calculated formula: C16 H15 N O S
• SMILES: s1cc(c2ccccc12)\C=C1N2CCC(C/1=O)CC2
• Title of publication: (<i>Z</i>)-2-(Benzo[<i>b</i>]thiophen-3-ylmethylene)-1-azabicyclo[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: 11
• Pages of publication: o1726 - o1728
• a: 6.2144 ± 0.0001 Å
• b: 6.8078 ± 0.0001 Å
• c: 8.4492 ± 0.0002 Å
• α: 102.896 ± 0.0009°
• β: 94.7214 ± 0.0009°
• γ: 110.262 ± 0.001°
• Cell volume: 321.861 ± 0.011 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0685
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes