Information card for entry 7152365

Structure parameters

• Chemical name: 4-Amino-2,8-dimethyl-6<i>H</i>-pyrimido[1,2-<i>a</i>][1,3,5]triazin-6-one
• Formula: C8 H9 N5 O
• Calculated formula: C8 H9 N5 O
• SMILES: O=c1n2c(nc(nc2nc(c1)C)C)N
• Title of publication: Regioselective synthesis of pyrimido[1,2-a][1,3,5]triazin-6-ones via reaction of 1-(6-oxo-1,6-dihydropyrimidin-2-yl)guanidines with triethylorthoacetate: observation of an unexpected rearrangement.
• Authors of publication: Sachdeva, Nikhil; Dolzhenko, Anton V.; Keung Chui, Wai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 23
• Pages of publication: 4586 - 4596
• a: 11.1369 ± 0.0019 Å
• b: 18.913 ± 0.003 Å
• c: 4.0311 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 849.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No