Information card for entry 2100544

Structure parameters

• Chemical name: N-[8-butyl-2-(2-furyl)-8H-pyrazolo[4,3-e][1,2,4] triazolo[1,5-c]pyrimidin-5-yl]N-(2-methoxyphenyl)urea 0.5 dioxane solvate
• Formula: C26 H30 N8 O5
• Calculated formula: C24 H22 N8 O4
• Title of publication: Role of strong intramolecular N—H···N hydrogen bonds in determining the conformation of adenosine-receptor antagonists
• Authors of publication: V. Ferretti; L. Pretto; M. A. Tabrizi; P. Gilli
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: 634 - 641
• a: 12.6218 ± 0.0002 Å
• b: 14.0932 ± 0.0003 Å
• c: 15.6948 ± 0.0004 Å
• α: 72.867 ± 0.0007°
• β: 71.328 ± 0.0007°
• γ: 70.635 ± 0.0009°
• Cell volume: 2439.15 ± 0.09 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.1043
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No