Information card for entry 2214561

Structure parameters

• Chemical name: (<i>R</i>)-Methyl 2-(furan-2-carboxamido)-4-methylpentanoate
• Formula: C12 H17 N O4
• Calculated formula: C12 H17 N O4
• SMILES: o1c(ccc1)C(=O)N[C@H](C(=O)OC)CC(C)C
• Title of publication: (<i>R</i>)-Methyl 2-(furan-2-carboxamido)-4-methylpentanoate
• Authors of publication: Xiao-Jian Liao; Wen-Jie Xu; Shi-Hai Xu; Po-Run Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3644 - o3644
• a: 8.7674 ± 0.001 Å
• b: 16.1703 ± 0.0018 Å
• c: 18.224 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2583.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0612
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes