Crystallography Open Database
| COD Home |
|---|
| Accessing COD Data |
|---|
| Add Your Data |
|---|
| Documentation |
|---|
CIF Information Card
Information card for 7151811
7151810 << 7151811 >> 7151812Preview
|
Coordinates |
7151811.cif |
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 - |
| 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 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21 1 |
| Hall symmetry space group | P 2yb |
| Residual factor for all reflections | 0.2048 |
| Residual factor for observed reflections | 0.1084 |
| Weighted residual factors for the observed reflections | 0.1798 |
| Weighted residual factors for all reflections included in the refinement | 0.2254 |
| Goodness-of-fit parameter for observed reflections | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |