Information card for entry 2201690

Structure parameters

• Chemical name: (E)-Methyl 3-acetamido-2-butenoate
• Formula: C7 H11 N O3
• Calculated formula: C7 H11 N O3
• SMILES: O=C(N/C(=C/C(=O)OC)C)C
• Title of publication: Methyl (<i>E</i>)-3-acetamido-2-butenoate
• 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: 10
• Pages of publication: o1159 - o1160
• a: 8.099 ± 0.002 Å
• b: 12.761 ± 0.002 Å
• c: 8.75 ± 0.002 Å
• α: 90°
• β: 110.268 ± 0.004°
• γ: 90°
• Cell volume: 848.3 ± 0.3 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: 0.0937
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes