Information card for entry 2202977

Structure parameters

• Chemical name: (Z)-2-(2,4-Dimethoxybenzylidene)-1-aza-bicyclo[2.2.2]octan-3-ol
• Formula: C16 H21 N O3
• Calculated formula: C16 H21 N O3
• SMILES: O(c1ccc(c(OC)c1)/C=C1\N2CCC(C1O)CC2)C
• Title of publication: (<i>Z</i>)-2-(2,4-Dimethoxybenzylidene)-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 E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o2010 - o2012
• a: 6.2061 ± 0.0001 Å
• b: 14.0232 ± 0.0003 Å
• c: 15.8208 ± 0.0004 Å
• α: 90°
• β: 101.051 ± 0.001°
• γ: 90°
• Cell volume: 1351.34 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.486
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes