Information card for entry 2210806

Structure parameters

• Chemical name: 3-(Aminomethylene)pentane-2,4-dione
• Formula: C6 H9 N O2
• Calculated formula: C6 H9 N O2
• SMILES: C(=O)(C(=CN)C(=O)C)C
• Title of publication: 3-(Aminomethylene)pentane-2,4-dione
• Authors of publication: Gróf, Martin,; Milata, Viktor; Kožíšek, Jozef
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4464 - o4465
• a: 6.924 ± 0.002 Å
• b: 13.396 ± 0.002 Å
• c: 14.63 ± 0.001 Å
• α: 90°
• β: 103.03 ± 0.01°
• γ: 90°
• Cell volume: 1322.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes