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Information card for entry 4030133
Preview
| Coordinates | 4030133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 N6 O2 |
|---|---|
| Calculated formula | C34 H28 N6 O2 |
| SMILES | n1c(O)c2C(=O)/C(C(c2c2c1n(nc2C)c1ccccc1)c1ccccc1)=C(Nc1n(nc(c1)C)c1ccccc1)/C |
| Title of publication | Four-component bicyclization approaches to skeletally diverse pyrazolo[3,4-b]pyridine derivatives. |
| Authors of publication | Tu, Xing-Jun; Hao, Wen-Juan; Ye, Qin; Wang, Shuang-Shuang; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 11110 - 11118 |
| a | 10.1833 ± 0.0008 Å |
| b | 11.2946 ± 0.0009 Å |
| c | 12.4239 ± 0.0011 Å |
| α | 102.068 ± 0.002° |
| β | 91.225 ± 0.001° |
| γ | 91.272 ± 0.001° |
| Cell volume | 1396.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.1819 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030133.cif |
| 178480 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/01. |
4030133.cif |
| 131380 | 2015-02-07 | cif/ Updating files of 4030131, 4030132, 4030133 Original log message: Adding full bibliography for 4030131--4030133.cif. |
4030133.cif |
| 126266 | 2014-11-05 | cif/ Adding structures of 4030133 via cif-deposit CGI script. |
4030133.cif |
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