Information card for entry 2201742

Structure parameters

• Formula: C8 H13 N O3
• Calculated formula: C8 H13 N O3
• SMILES: O=C(OC)/C(=C(N)/CC)C(=O)C
• Title of publication: Methyl (<i>E</i>)-2-acetyl-3-amino-2-pentenoate
• Authors of publication: Chen, Xuanhua; Chen, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o553 - o554
• a: 23.998 ± 0.007 Å
• b: 4.2785 ± 0.0013 Å
• c: 8.944 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 918.3 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1286
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes