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Information card for entry 7158029
Preview
| Coordinates | 7158029.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 N2 O4 P |
|---|---|
| Calculated formula | C26 H23 N2 O4 P |
| SMILES | P(=O)(OC)(OC)c1[nH]nc(C(=C\C(=O)c2ccccc2)/c2ccccc2)c1c1ccccc1 |
| Title of publication | Regioselective synthesis of functionalized pyrazole-chalcones <i>via</i> a base mediated reaction of diazo compounds with pyrylium salts. |
| Authors of publication | Devi, Lalita; Sharma, Gaurav; Kant, Ruchir; Shukla, Sanjeev K.; Rastogi, Namrata |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2021 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4132 - 4136 |
| a | 8.83667 ± 0.00015 Å |
| b | 12.0256 ± 0.0002 Å |
| c | 12.1039 ± 0.0002 Å |
| α | 83.6482 ± 0.0015° |
| β | 74.9958 ± 0.0016° |
| γ | 70.8882 ± 0.0016° |
| Cell volume | 1173.43 ± 0.04 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0753 |
| Weighted residual factors for significantly intense reflections | 0.2085 |
| Weighted residual factors for all reflections included in the refinement | 0.2172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7158029.cif |
| 266171 | 2021-06-05 | cif/ Updating files of 7158029 Original log message: Adding full bibliography for 7158029.cif. |
7158029.cif |
| 264334 | 2021-04-20 | cif/ Adding structures of 7158029 via cif-deposit CGI script. |
7158029.cif |
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Users of the data should acknowledge the original authors of the
structural data.