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Information card for entry 7154085
Preview
| Coordinates | 7154085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | wx-4 |
|---|---|
| Chemical name | 4p |
| Formula | C13 H12 N2 O2 |
| Calculated formula | C13 H12 N2 O2 |
| SMILES | o1c2c(c3nn(CCC)cc3c1=O)cccc2 |
| Title of publication | Discovery and synthesis of a novel series of potent, selective inhibitors of the PI3Kα: 2-alkyl-chromeno[4,3-c]pyrazol-4(2H)-one derivatives. |
| Authors of publication | Yin, Yong; Wu, Xun; Han, Hong-Wei; Sha, Shao; Wang, She-Feng; Qiao, Fang; Lu, Ai-Min; Lv, Peng-Cheng; Zhu, Hai-Liang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 45 |
| Pages of publication | 9157 - 9165 |
| a | 8.7007 ± 0.0012 Å |
| b | 15.1805 ± 0.0019 Å |
| c | 8.686 ± 0.001 Å |
| α | 90° |
| β | 104.082 ± 0.004° |
| γ | 90° |
| Cell volume | 1112.8 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1102 |
| Weighted residual factors for all reflections included in the refinement | 0.1239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154085.cif |
| 181910 | 2016-04-06 | cif/7 Fixing Z values and formulae |
7154085.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7154085.cif |
| 126530 | 2014-11-06 | cif/ Updating files of 7154085 Original log message: Adding full bibliography for 7154085.cif. |
7154085.cif |
| 123920 | 2014-09-17 | cif/ Adding structures of 7154085 via cif-deposit CGI script. |
7154085.cif |
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