Information card for entry 2013775

Structure parameters

• Chemical name: 2-(1H-Indol-3-ylmethylene)-1-aza-bicyclo[2.2.2]octan-3-one
• Formula: C16 H16 N2 O
• Calculated formula: C16 H16 N2 O
• SMILES: [nH]1cc(c2ccccc12)/C=C1\N2CCC(CC2)C1=O
• Title of publication: (<i>Z</i>)-2-(1<i>H</i>-Indol-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 C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o6 - o8
• a: 6.18 ± 0.0012 Å
• b: 44.16 ± 0.009 Å
• c: 9.774 ± 0.002 Å
• α: 90°
• β: 108.26 ± 0.03°
• γ: 90°
• Cell volume: 2533.1 ± 1 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes