Information card for entry 2214231

Structure parameters

• Chemical name: Methyl 3-amino-2-cyanoacrylate
• Formula: C5 H6 N2 O2
• Calculated formula: C5 H6 N2 O2
• SMILES: O=C(OC)/C(=C\N)C#N
• Title of publication: Methyl 3-amino-2-cyanoacrylate
• Authors of publication: Martin Gróf; Jozef Kožíšek; Viktor Milata; Anton Gatial
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3338 - o3338
• a: 3.785 ± 0.001 Å
• b: 10.787 ± 0.002 Å
• c: 14.784 ± 0.003 Å
• α: 90°
• β: 95.98 ± 0.03°
• γ: 90°
• Cell volume: 600.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0521
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes