Information card for entry 2229608

Structure parameters

• Chemical name: (<i>RS</i>)-Dimethyl 2-(1<i>H</i>-pyrrole-2-carboxamido)butanedioate
• Formula: C11 H14 N2 O5
• Calculated formula: C11 H14 N2 O5
• SMILES: O=C(NC(C(=O)OC)CC(=O)OC)c1[nH]ccc1
• Title of publication: <i>rac</i>-Dimethyl 2-(1<i>H</i>-pyrrole-2-carboxamido)butanedioate
• Authors of publication: Zheng, Le; Hu, Fang; Zeng, Xiang Chao; Li, Kai Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o752
• a: 9.1387 ± 0.0008 Å
• b: 15.2715 ± 0.0011 Å
• c: 9.6238 ± 0.0009 Å
• α: 90°
• β: 105.75 ± 0.009°
• γ: 90°
• Cell volume: 1292.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes