Information card for entry 2100543

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-(3-methoxyphenyl)-urea
• Formula: C22 H22 N8 O3
• Calculated formula: C22 H22 N8 O3
• 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: 11.2816 ± 0.0002 Å
• b: 24.0888 ± 0.0005 Å
• c: 8.1651 ± 0.0003 Å
• α: 90°
• β: 103.917 ± 0.0008°
• γ: 90°
• Cell volume: 2153.81 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1458
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No