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Information card for entry 4035638
Preview
| Coordinates | 4035638.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N3 O |
|---|---|
| Calculated formula | C14 H11 N3 O |
| SMILES | O=Cc1c(C)nn2c1nccc2c1ccccc1 |
| Title of publication | 3-Formylpyrazolo[1,5- a]pyrimidines as Key Intermediates for the Preparation of Functional Fluorophores. |
| Authors of publication | Castillo, Juan-Carlos; Tigreros, Alexis; Portilla, Jaime |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 18 |
| Pages of publication | 10887 - 10897 |
| a | 14.466 ± 0.002 Å |
| b | 7.833 ± 0.0015 Å |
| c | 20.727 ± 0.004 Å |
| α | 90° |
| β | 98.549 ± 0.015° |
| γ | 90° |
| Cell volume | 2322.5 ± 0.7 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/c 1 |
| Hall space group symbol | -I 2yc |
| Residual factor for all reflections | 0.0792 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1616 |
| Weighted residual factors for all reflections included in the refinement | 0.1816 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227087 (current) | 2019-11-11 | cif/ Adding structures of 4035638 via cif-deposit CGI script. |
4035638.cif |
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Users of the data should acknowledge the original authors of the
structural data.