Information card for entry 2210043

Structure parameters

• Chemical name: 3-(Methylaminomethylene)pentane-2,4-dione
• Formula: C7 H11 N O2
• Calculated formula: C7 H11 N O2
• SMILES: CC(=O)C(C(=O)C)=CNC
• Title of publication: 3-(Methylaminomethylene)pentane-2,4-dione
• Authors of publication: Gróf, Martin,; Milata, Viktor; Kožíšek, Jozef; Tokarčík, Miroslav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4060 - o4061
• a: 3.964 ± 0.0003 Å
• b: 20.3808 ± 0.0009 Å
• c: 9.4566 ± 0.0006 Å
• α: 90°
• β: 101.453 ± 0.006°
• γ: 90°
• Cell volume: 748.78 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes