Information card for entry 2100542

Structure parameters

• Chemical name: N-(8-methyl-2-(2-furyl)-8H-pyrazolo(4,3-e)(1,2,4)triazolo(1,5-c) pyrimidin-5-yl)N-(2-chloro phenyl)-urea hemihydrate
• Formula: C18 H14 Cl N8 O2.5
• Calculated formula: C18 H14 Cl N8 O2.5
• SMILES: Clc1ccccc1NC(=O)Nc1nc2nn(cc2c2nc(nn12)c1occc1)C.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: 6.9825 ± 0.0001 Å
• b: 15.7877 ± 0.0003 Å
• c: 17.878 ± 0.0004 Å
• α: 100.232 ± 0.0009°
• β: 95.906 ± 0.001°
• γ: 100.567 ± 0.001°
• Cell volume: 1887.81 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No