Information card for entry 2014239

Structure parameters

• Chemical name: (Z)-2-(1-Benzenesulfonyl-1H-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-ol
• Formula: C22 H22 N2 O3 S
• Calculated formula: C22 H22 N2 O3 S
• SMILES: S(=O)(=O)(n1cc(c2ccccc12)/C=C1\N2CCC(CC2)[C@@H]1O)c1ccccc1
• Title of publication: (<i>Z</i>)-2-(1-Phenylsulfonyl-1<i>H</i>-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one and (<i>Z</i>)-(<i>S</i>)-2-(1-phenylsulfonyl-1<i>H</i>-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-ol
• 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: 9
• Pages of publication: o659 - o661
• a: 6.13 ± 0.0001 Å
• b: 12.95 ± 0.0002 Å
• c: 23.68 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.8 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes