Information card for entry 2200001

Structure parameters

• Chemical name: (S)-Methyl 4-methyl-2-(1H-pyrrole-2-carboxamido)pentanoate
• Formula: C12 H18 N2 O3
• Calculated formula: C12 H18 N2 O3
• SMILES: O=C(N[C@@H](CC(C)C)C(=O)OC)c1[nH]ccc1
• Title of publication: (<i>S</i>)-Methyl 4-methyl-2-(1<i>H</i>-pyrrole-2-carboxamido)pentanoate
• Authors of publication: Xiang-Chao Zeng; Po-Run Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3726 - o3727
• a: 8.92 ± 0.004 Å
• b: 16.282 ± 0.008 Å
• c: 18.504 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2687 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes