Information card for entry 7053851

Structure parameters

• Formula: C8 H9 N3 O4
• Calculated formula: C8 H9 N3 O4
• SMILES: O=C1NC(=C(C(=O)C)C(=O)C)NC(=O)N1
• Title of publication: Metal-free regioselective C‒C bond cleavage in 1,3,5-triazine derivatives of β-diketones
• Authors of publication: Kopylovich, Maximilian N.; Mahmudov, Kamran T.; Haukka, Matti; Pombeiro, Armando J. L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 495
• a: 10.765 ± 0.007 Å
• b: 4.612 ± 0.003 Å
• c: 17.297 ± 0.011 Å
• α: 90°
• β: 97.133 ± 0.013°
• γ: 90°
• Cell volume: 852.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1068
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No