Information card for entry 2015949

Structure parameters

• Chemical name: (Z)-2-[(1-Phenylsulfonyl-1H-indol-3-yl)methylene]-1-azabicyclo[2.2.2]octan-3-one semicarbazone
• Formula: C23 H23 N5 O3 S
• Calculated formula: C23 H23 N5 O3 S
• SMILES: S(=O)(=O)(n1cc(c2ccccc12)/C=C1/C(=NNC(=O)N)C2CCN1CC2)c1ccccc1
• Title of publication: (<i>Z</i>)-2-[(1-Phenylsulfonyl-1<i>H</i>-indol-3-yl)methylene]-1-azabicyclo[2.2.2]octan-3-one semicarbazone
• Authors of publication: Sonar, Vijayakumar N.; M. Venkatraj; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o277 - o279
• a: 11.2058 ± 0.0002 Å
• b: 12.7677 ± 0.0002 Å
• c: 15.0499 ± 0.0003 Å
• α: 90°
• β: 99.3278 ± 0.0009°
• γ: 90°
• Cell volume: 2124.75 ± 0.07 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes