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Information card for entry 4030132
Preview
| Coordinates | 4030132.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 N4 O2 |
|---|---|
| Calculated formula | C30 H24 N4 O2 |
| SMILES | n1(nc(c2c1nc(O)c1C(=O)/C([C@H](c21)c1ccccc1)=C(Nc1ccccc1)/C)C)c1ccccc1 |
| 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 | 8.0316 ± 0.0008 Å |
| b | 9.266 ± 0.0009 Å |
| c | 9.7678 ± 0.0007 Å |
| α | 110.117 ± 0.001° |
| β | 113.018 ± 0.002° |
| γ | 94.668 ± 0.001° |
| Cell volume | 608.32 ± 0.1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0764 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.1329 |
| Weighted residual factors for all reflections included in the refinement | 0.1443 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
4030132.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. |
4030132.cif |
| 131380 | 2015-02-07 | cif/ Updating files of 4030131, 4030132, 4030133 Original log message: Adding full bibliography for 4030131--4030133.cif. |
4030132.cif |
| 126265 | 2014-11-05 | cif/ Adding structures of 4030132 via cif-deposit CGI script. |
4030132.cif |
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Users of the data should acknowledge the original authors of the
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