Information card for entry 2233683

Structure parameters

• Chemical name: 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4- triazine-3,5-dione
• Formula: C14 H15 N3 O3
• Calculated formula: C14 H15 N3 O3
• SMILES: O=C1NC(=O)C(=NN1COCC(=C)C)c1ccccc1
• Title of publication: 2-{[(2-Methylprop-2-en-1-yl)oxy]methyl}-6-phenyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• Authors of publication: El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Turkistani, Abdulghafoor A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o347
• a: 4.6162 ± 0.0005 Å
• b: 11.7896 ± 0.0014 Å
• c: 12.5769 ± 0.001 Å
• α: 81.588 ± 0.008°
• β: 85.836 ± 0.007°
• γ: 87.245 ± 0.009°
• Cell volume: 674.84 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0805
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes