Information card for entry 2211571

Structure parameters

• Chemical name: (Z)-2-(1,3-Benzodioxol-5-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one
• Formula: C15 H15 N O3
• Calculated formula: C15 H15 N O3
• SMILES: c1(cc2c(cc1)OCO2)/C=C1N2CCC(C\1=O)CC2
• Title of publication: (<i>Z</i>)-2-(1,3-Benzodioxol-5-ylmethylene)-1-azabicyclo[2.2.2]octan-3-one
• Authors of publication: Sonar, Vijayakumar N.; M. Venkataraj; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5742 - o5744
• a: 9.2694 ± 0.0002 Å
• b: 11.3621 ± 0.0003 Å
• c: 12.1721 ± 0.0003 Å
• α: 90°
• β: 108.024 ± 0.001°
• γ: 90°
• Cell volume: 1219.05 ± 0.05 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: 0.0881
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes