Information card for entry 2235040

Structure parameters

• Common name: methyl 3-aminocrotonate
• Chemical name: Methyl 3-aminobut-2-enoate
• Formula: C5 H9 N O2
• Calculated formula: C5 H9 N O2
• SMILES: O=C(OC)/C=C(\N)C
• Title of publication: Methyl 3-aminobut-2-enoate
• Authors of publication: Wang, Xiao; Zhang, Li-Zhu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1930
• a: 8.302 ± 0.0012 Å
• b: 9.7232 ± 0.0014 Å
• c: 7.665 ± 0.001 Å
• α: 90°
• β: 97.855 ± 0.013°
• γ: 90°
• Cell volume: 612.93 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes