Information card for entry 2233788

Structure parameters

• Chemical name: (<i>Z</i>)-2-{2,4-Dimethoxy-6-[(<i>E</i>)-4- methoxystyryl]benzylidene}quinuclidin-3-one
• Formula: C25 H27 N O4
• Calculated formula: C25 H27 N O4
• SMILES: c1(cc(OC)cc(OC)c1/C=C/1N2CCC(C1=O)CC2)/C=C/c1ccc(OC)cc1
• Title of publication: (<i>Z</i>)-2-{2,4-Dimethoxy-6-[(<i>E</i>)-4-methoxystyryl]benzylidene}quinuclidin-3-one
• Authors of publication: Madadi, Nikhil Reddy; Parkin, Sean; Crooks, Peter A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o730
• a: 36.1068 ± 0.0001 Å
• b: 6.8748 ± 0.0001 Å
• c: 8.4813 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2105.29 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes