Information card for entry 7151811

Structure parameters

• Chemical name: 1-((R)-2-chloro-2-phenylethyl)-5-(2-hydroxy-1-methoxyethyl)-N- -(4-methoxyphenethyl)-1H-pyrazolo[3,4-b]pyridin-4-amine
• Formula: C25 H25 Cl N4 O3
• Calculated formula: C25 H25 Cl N4 O3
• SMILES: n1(ncc2c(c(cnc12)C(=O)OC)NCCc1ccc(cc1)OC)C[C@H](Cl)c1ccccc1
• Title of publication: Substituted pyrazolo[3,4-b]pyridines as human A1 adenosine antagonists: Developments in understanding the receptor stereoselectivity
• Authors of publication: Tuccinardi, Tiziano; Zizzari, Alessandra Tania; Brullo, Chiara; Daniele, Simona; Musumeci, Francesca; Schenone, Silvia; Trincavelli, Maria Letizia; Martini, Claudia; Martinelli, Adriano; Giorgi, Gianluca; Botta, Maurizio
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 4448
• a: 5.4217 ± 0.0002 Å
• b: 20.2401 ± 0.0009 Å
• c: 40.725 ± 0.0017 Å
• α: 90°
• β: 91.593 ± 0.001°
• γ: 90°
• Cell volume: 4467.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2048
• Residual factor for significantly intense reflections: 0.1084
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.2254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No