Information card for entry 2015816

Structure parameters

• Chemical name: (Z)-2-(1-Benzyl-5-nitro-1H-indol-3-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C23 H21 N3 O3
• Calculated formula: C23 H21 N3 O3
• SMILES: n1(cc(c2cc(N(=O)=O)ccc12)/C=C1\N2CCC(CC2)C1=O)Cc1ccccc1
• Title of publication: (<i>Z</i>)-2-(1-Benzyl-5-nitro-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: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o135 - o136
• a: 9.356 ± 0.0001 Å
• b: 9.4049 ± 0.0001 Å
• c: 11.1174 ± 0.0002 Å
• α: 90.1103 ± 0.0005°
• β: 104.308 ± 0.0005°
• γ: 106.125 ± 0.0006°
• Cell volume: 907.99 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes