Information card for entry 2201695

Structure parameters

• Formula: C8 H13 N O3
• Calculated formula: C8 H13 N O3
• SMILES: O=C(OC)C=C(NC(=O)C)CC
• Title of publication: Methyl (<i>E</i>)-3-acetamido-2-pentenoate
• Authors of publication: Chen, Xuanhua; Guo, Rongwei; Zhou, Zhongyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1421 - o1422
• a: 9.718 ± 0.007 Å
• b: 12.673 ± 0.009 Å
• c: 15.653 ± 0.007 Å
• α: 90°
• β: 104.825 ± 0.015°
• γ: 90°
• Cell volume: 1864 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes