Information card for entry 2201147

Structure parameters

• Chemical name: (2S,1'S)-2-[1-(2,3-Dimethoxyphenyl)-1-hydroxy-3-oxo-1,3-dihydroisoindol- 2-yl]-N,N-diethylpropionamide
• Formula: C23 H28 N2 O5
• Calculated formula: C23 H28 N2 O5
• SMILES: [C@H](C)(C(=O)N(CC)CC)N1[C@](c2c(cccc2)C1=O)(c1c(c(ccc1)OC)OC)O
• Title of publication: (2<i>S</i>,1'<i>S</i>)-2-[1-(2,3-Dimethoxyphenyl)-1-hydroxy-3-oxo-1,3-dihydroisoindol-2-yl]-<i>N,N</i>-diethylpropionamide: reaction of phthalimido-protected alanine amides with lithiated 1,2-dimethoxybenzene
• Authors of publication: Jones, Peter G.; Woydowski, Karsten; Liebscher, Jürgen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o557 - o559
• a: 10.921 ± 0.002 Å
• b: 12.905 ± 0.003 Å
• c: 15.868 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2236.4 ± 0.9 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes