Information card for entry 4021743

Structure parameters

• Common name: 5a
• Chemical name: N-Cyclohexyl-2-(3-hydroxy-6-oxo-5- phenyl-6H-[1,2,4]triazin-1-yl)isobutyramide
• Formula: C19 H24 N4 O3
• Calculated formula: C19 H24 N4 O3
• SMILES: N(C1CCCCC1)C(=O)C(n1nc(nc(c1=O)c1ccccc1)O)(C)C
• Title of publication: Synthesis of 3-Hydroxy-6-oxo[1,2,4]triazin-1-yl Alaninamides, a New Class of Cyclic Dipeptidyl Ureas
• Authors of publication: María Sañudo; Stefano Marcaccini; Sara Basurto; Tomás Torroba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 4578 - 4584
• a: 11.367 ± 0.004 Å
• b: 15.514 ± 0.005 Å
• c: 11.871 ± 0.004 Å
• α: 90°
• β: 116.88 ± 0.004°
• γ: 90°
• Cell volume: 1867.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1322
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.2226
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No