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Information card for entry 7219041
Preview
| Coordinates | 7219041.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylate |
|---|---|
| Formula | C12 H11 F N2 O2 |
| Calculated formula | C12 H11 F N2 O2 |
| SMILES | Fc1ccc(c2[nH]nc(C(=O)OCC)c2)cc1 |
| Title of publication | “On water” synthesis of N-unsubstituted pyrazoles: semicarbazide hydrochloride as an alternative to hydrazine for preparation of pyrazole-3-carboxylate derivatives and 3,5-disubstituted pyrazoles |
| Authors of publication | Marković, Violeta; Joksović, Milan D. |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 2 |
| Pages of publication | 842 |
| a | 14.5192 ± 0.0008 Å |
| b | 4.971 ± 0.0002 Å |
| c | 16.4551 ± 0.0007 Å |
| α | 90° |
| β | 106.074 ± 0.005° |
| γ | 90° |
| Cell volume | 1141.21 ± 0.1 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 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 | 0.0685 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219041.cif |
| 180521 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/90. |
7219041.cif |
| 133448 | 2015-03-06 | cif/ Updating files of 7219041 Original log message: Adding full bibliography for 7219041.cif. |
7219041.cif |
| 128499 | 2014-12-10 | cif/ Adding structures of 7219041 via cif-deposit CGI script. |
7219041.cif |
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Users of the data should acknowledge the original authors of the
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