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Information card for entry 2237993
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| Coordinates | 2237993.cif |
|---|---|
| Structure factors | 2237993.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole |
|---|---|
| Formula | C24 H17 Br F N3 S |
| Calculated formula | C24 H17 Br F N3 S |
| SMILES | Fc1ccc(cc1)[C@@H]1CC(=NN1c1scc(n1)c1ccccc1)c1ccc(cc1)Br |
| Title of publication | 2-[3-(4-Bromophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-phenyl-1,3-thiazole |
| Authors of publication | Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | o735 |
| a | 13.747 ± 0.002 Å |
| b | 5.6695 ± 0.0013 Å |
| c | 14.28 ± 0.003 Å |
| α | 90° |
| β | 106.94 ± 0.02° |
| γ | 90° |
| Cell volume | 1064.7 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1329 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.0985 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181301 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/79. |
2237993.cif 2237993.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2237993.cif 2237993.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237993.cif 2237993.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237993.cif 2237993.hkl |
| 86691 | 2013-07-11 | cif/ Adding structures of 2237993 via cif-deposit CGI script. |
2237993.cif |
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Users of the data should acknowledge the original authors of the
structural data.