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Information card for entry 8107037
Preview
| Coordinates | 8107037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H14 F N3 O S |
|---|---|
| Calculated formula | C18 H14 F N3 O S |
| Title of publication | Crystal structure of 3-(benzofuran-2-yl)-5-(4-fluorophenyl)-4,5-dihydro-1Hpyrazole-1-carbothioamide, C18H14FN3OS |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Baashen, Mohammed; Ghabbour, Hazem A.; Alruqi, Obaid S. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 3 |
| Pages of publication | 887 - 888 |
| a | 14.9084 ± 0.0006 Å |
| b | 11.2339 ± 0.0004 Å |
| c | 9.4417 ± 0.0004 Å |
| α | 90° |
| β | 102.331 ± 0.002° |
| γ | 90° |
| Cell volume | 1544.81 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0899 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282392 (current) | 2023-04-05 | cif/ Adding structures of 8107037 via cif-deposit CGI script. |
8107037.cif |
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Users of the data should acknowledge the original authors of the
structural data.