Information card for entry 2100545

Structure parameters

• Chemical name: N-[8-methyl-2-(2-furyl)-9-(methylthio)-8H-pyrazolo [4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl]N-(4-methoxyphenyl) urea hydrate
• Formula: C20 H20 N8 O4 S
• Calculated formula: C20 H20 N8 O4 S
• SMILES: COc1ccc(cc1)NC(=O)Nc1nc2nn(c(c2c2n1nc(n2)c1ccco1)SC)C.O.O
• 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: 10.149 ± 0.0003 Å
• b: 10.5112 ± 0.0003 Å
• c: 11.4025 ± 0.0004 Å
• α: 110.185 ± 0.0018°
• β: 97.964 ± 0.0018°
• γ: 99.651 ± 0.0013°
• Cell volume: 1099.89 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No