Information card for entry 2201698

Structure parameters

• Formula: C9 H15 N O3
• Calculated formula: C9 H15 N O3
• SMILES: O=C(OC)C=C(NC(=O)C)C(C)C
• Title of publication: Methyl (<i>E</i>)-3-acetamido-4-methyl-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: o1425 - o1426
• a: 9.806 ± 0.002 Å
• b: 12.435 ± 0.003 Å
• c: 17.067 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2081.1 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1791
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes