Information card for entry 2100287

Structure parameters

• Chemical name: N-benzo[1,3]-dioxol-5-yl-2-[5-(2,6-dioxo-1,3-dipropyl-2,3,6,9- tetrahydro-1H-purin-8-yl)-1-methyl-1-H-pyrazol-3-iloxy] -acetamide formylhydrazine hydrate
• Formula: C25 H33 N9 O8
• Calculated formula: C25 H33 N9 O8
• SMILES: O=C1N(C(=O)c2[nH]c(nc2N1CCC)c1n(nc(OCC(=O)Nc2ccc3OCOc3c2)c1)C)CCC.O=CNN.O
• Title of publication: A structural study of new potent and selective antagonists to the A~2B~ adenosine receptor
• Authors of publication: Ferretti, Valeria; Pretto, Loretta; Tabrizi, Mojgan Aghazadeh; Bertolasi, Valerio
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: 569 - 576
• a: 7.69 ± 0.0002 Å
• b: 9.6995 ± 0.0002 Å
• c: 20.1404 ± 0.0005 Å
• α: 80.522 ± 0.001°
• β: 86.792 ± 0.001°
• γ: 72.33 ± 0.0016°
• Cell volume: 1411.81 ± 0.06 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: 0.0811
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No