Information card for entry 2202528

Structure parameters

• Chemical name: (R)-[1-Hydroxy-1-(3-nitrophenyl)-3-oxo-1,3-dihydroisoindol-2-yl] acetic acid methyl ester
• Formula: C17 H14 N2 O6
• Calculated formula: C17 H14 N2 O6
• SMILES: C1(c2c(C(=O)N1CC(=O)OC)cccc2)(c1cc(ccc1)N(=O)=O)O
• Title of publication: Methyl (<i>RS</i>)-[1-hydroxy-1-(3-nitrophenyl)-3-oxo-1,3-dihydroisoindol-2-yl]acetate
• Authors of publication: Baell, Jonathan B.; Duggan, Peter J.; Fallon, Gary D.; Lok, Y. Phei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1958 - o1959
• a: 15.033 ± 0.0003 Å
• b: 6.8414 ± 0.0001 Å
• c: 16.1593 ± 0.0004 Å
• α: 90°
• β: 111.012 ± 0.0008°
• γ: 90°
• Cell volume: 1551.43 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1258
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes