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Information card for entry 7151811
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| Coordinates | 7151811.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180304 (current) | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/18. |
7151811.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7151811.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7151811.cif |
| 21275 | 2011-06-22 | ../uploads/cif-deposit/cod/cif Adding structures of 7151811 via cif-deposit CGI script. |
7151811.cif |
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