Information card for entry 2206838

Structure parameters

• Chemical name: (Z)-2-(3-Nitrobenzylidene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C14 H14 N2 O3
• Calculated formula: C14 H14 N2 O3
• SMILES: N12C(=C/c3cccc(N(=O)=O)c3)\C(=O)C(CC1)CC2
• Title of publication: (<i>Z</i>)-2-(3-Nitrobenzylidene)-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: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3254 - o3256
• a: 5.8095 ± 0.0001 Å
• b: 24.292 ± 0.0004 Å
• c: 8.5473 ± 0.0002 Å
• α: 90°
• β: 99.2211 ± 0.0008°
• γ: 90°
• Cell volume: 1190.64 ± 0.04 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0483
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes