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Information card for entry 4030146
Preview
| Coordinates | 4030146.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 3 |
|---|---|
| Formula | C29 H22 F3 N3 O |
| Calculated formula | C29 H22 F3 N3 O |
| SMILES | c1(c(c(nc2c1c(C)nn2c1ccccc1)C(F)(F)F)C(=O)c1ccccc1)c1cc(ccc1)CC |
| Title of publication | Axial chirality of 4-arylpyrazolo[3,4-b]pyridines. Conformational analysis and absolute configuration. |
| Authors of publication | Gunasekaran, Pethaiah; Perumal, Subbu; Menéndez, J Carlos; Mancinelli, Michele; Ranieri, Silvia; Mazzanti, Andrea |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 22 |
| Pages of publication | 11039 - 11050 |
| a | 8.659 ± 0.003 Å |
| b | 10.157 ± 0.004 Å |
| c | 14.308 ± 0.005 Å |
| α | 97.338 ± 0.004° |
| β | 94.911 ± 0.004° |
| γ | 107.3 ± 0.004° |
| Cell volume | 1181.4 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| 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. |
4030146.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. |
4030146.cif |
| 131373 | 2015-02-07 | cif/ Updating files of 4030145, 4030146 Original log message: Adding full bibliography for 4030145--4030146.cif. |
4030146.cif |
| 126670 | 2014-11-08 | cif/ Adding structures of 4030146 via cif-deposit CGI script. |
4030146.cif |
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Users of the data should acknowledge the original authors of the
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