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Information card for entry 1554863
Preview
| Coordinates | 1554863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H7 F3 N2 O2 |
|---|---|
| Calculated formula | C11 H7 F3 N2 O2 |
| SMILES | O=C(c1[nH]nc(c1)C(F)(F)F)c1c(O)cccc1 |
| Title of publication | Silver-mediated synthesis of novel 3-CF3/CN/phosphonate-substituted pyrazoles as pyrrolomycin analogues from 3-formylchromones and diazo compounds |
| Authors of publication | Peng, Xiaofeng; Zhang, Xiaofei; Li, Shunyao; Lu, Yunfu; Lan, Lefu; Yang, Chunhao |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 11 |
| Pages of publication | 1775 |
| a | 5.41 ± 0.002 Å |
| b | 17.433 ± 0.007 Å |
| c | 11.237 ± 0.004 Å |
| α | 90° |
| β | 93.29 ± 0.007° |
| γ | 90° |
| Cell volume | 1058 ± 0.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.0595 |
| Weighted residual factors for significantly intense reflections | 0.1375 |
| Weighted residual factors for all reflections included in the refinement | 0.1599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554863.cif |
| 238160 | 2019-11-24 | cif/ Adding structures of 1554863 via cif-deposit CGI script. |
1554863.cif |
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Users of the data should acknowledge the original authors of the
structural data.