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Information card for entry 1550312
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| Coordinates | 1550312.cif |
|---|---|
| Structure factors | 1550312.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
|---|---|
| Formula | C19 H17 N3 S |
| Calculated formula | C19 H17 N3 S |
| SMILES | s1cc(c2c(c3c(nc2C)n(nc3C)c2ccccc2)C)cc1 |
| Title of publication | 3,4,6-Trimethyl-1-phenyl-5-(thiophen-3-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
| Authors of publication | Loubidi, Mohamed; Jouha, Jabrane; Tber, Zahira; El Hafi, Mohamed; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 11 |
| Pages of publication | x181593 |
| a | 7.6672 ± 0.0003 Å |
| b | 9.9098 ± 0.0004 Å |
| c | 11.4101 ± 0.0004 Å |
| α | 82.548 ± 0.001° |
| β | 78.176 ± 0.002° |
| γ | 76.607 ± 0.002° |
| Cell volume | 822.39 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.047 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1171 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212278 (current) | 2018-12-01 | cif/ hkl/ Adding structures of 1550312 via cif-deposit CGI script. |
1550312.cif 1550312.hkl |
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Users of the data should acknowledge the original authors of the
structural data.