Information card for entry 2233682

Structure parameters

• Chemical name: 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• Formula: C8 H13 N3 O3
• Calculated formula: C8 H13 N3 O3
• SMILES: O=C1NC(=O)N(N=C1CC)COCC
• Title of publication: 2-Ethoxymethyl-6-ethyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
• Authors of publication: El-Brollosy, Nasser R.; El-Emam, Ali A.; Al-Deeb, Omar A.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o346
• a: 20.4078 ± 0.0019 Å
• b: 4.4343 ± 0.0003 Å
• c: 22.6285 ± 0.0017 Å
• α: 90°
• β: 111.813 ± 0.01°
• γ: 90°
• Cell volume: 1901.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0561
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes