Information card for entry 2208427

Structure parameters

• Chemical name: 3-(1-Methyl-1H-pyrrole-2-carboxamido)propanoic acid
• Formula: C9 H12 N2 O3
• Calculated formula: C9 H12 N2 O3
• SMILES: O=C(NCCC(=O)O)c1n(ccc1)C
• Title of publication: 3-(1-Methyl-1<i>H</i>-pyrrole-2-carboxamido)propanoic acid
• Authors of publication: Po-Run Liu; Xiang-Chao Zeng; Shi-Hai Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1181 - o1183
• a: 7.651 ± 0.003 Å
• b: 8.27 ± 0.003 Å
• c: 8.551 ± 0.003 Å
• α: 88.297 ± 0.005°
• β: 70.119 ± 0.005°
• γ: 71.488 ± 0.005°
• Cell volume: 480.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No