Information card for entry 2208105

Structure parameters

• Chemical name: Methyl 3-(1H-pyrrol-2-ylcarboxamido)propionate
• Formula: C9 H12 N2 O3
• Calculated formula: C9 H12 N2 O3
• SMILES: O=C(c1[nH]ccc1)NCCC(=O)OC
• Title of publication: Methyl 3-(1<i>H</i>-pyrrol-2-ylcarboxamido)propionate
• Authors of publication: Xiang Chao Zeng; Ying Zhou Cen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o673 - o674
• a: 10.1525 ± 0.0014 Å
• b: 13.1586 ± 0.0018 Å
• c: 14.922 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1993.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes