Information card for entry 2216482

Structure parameters

• Chemical name: Methyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-iodophenyl)propionate
• Formula: C18 H14 I N O4
• Calculated formula: C18 H14 I N O4
• SMILES: COC(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)Cc1ccc(cc1)I
• Title of publication: (<i>S</i>)-Methyl 2-(1,3-dioxoisoindolin-2-yl)-3-(4-iodophenyl)propionate
• Authors of publication: Wu, Zhou; Shen, Peng; Jiang, Shende
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4871 - o4871
• a: 10.1246 ± 0.0006 Å
• b: 10.1246 ± 0.0006 Å
• c: 29.528 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2621.3 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes