Information card for entry 2209868

Structure parameters

• Chemical name: 5-[(E)-2-(4-Methoxycarbonylphenyl)ethenyl]-1,1,3,3-tetramethylisoindolin- 2-yloxyl
• Formula: C22 H24 N O3
• Calculated formula: C22 H24 N O3
• SMILES: COC(=O)c1ccc(cc1)/C=C/c1ccc2c(c1)C(C)(C)[N](C2(C)C)=O
• Title of publication: 5-[(<i>E</i>)-2-(4-Methoxycarbonylphenyl)ethenyl]-1,1,3,3-tetramethylisoindolin-2-yloxyl
• Authors of publication: Keddie, Daniel J.; Bottle, Steven E.; Clegg, Jack K.; McMurtrie, John C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3535 - o3536
• a: 11.63 ± 0.0019 Å
• b: 13.432 ± 0.002 Å
• c: 24.407 ± 0.004 Å
• α: 90°
• β: 91.976 ± 0.003°
• γ: 90°
• Cell volume: 3810.5 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes