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Information card for entry 1550772
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| Coordinates | 1550772.cif |
|---|---|
| Structure factors | 1550772.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-(Benzofuran-2-yl)-2-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazole |
|---|---|
| Formula | C26 H17 Cl F N3 O S |
| Calculated formula | C26 H17 Cl F N3 O S |
| SMILES | c1(cc2c(cccc2)o1)c1csc(n1)N1C(CC(=N1)c1ccc(cc1)Cl)c1ccc(cc1)F |
| Title of publication | 4-(Benzofuran-2-yl)-2-[3-(4-chlorophenyl)-5-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]thiazole |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alqahtani, Alaa; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | x190359 |
| a | 6.6631 ± 0.0006 Å |
| b | 15.2297 ± 0.0017 Å |
| c | 22.431 ± 0.003 Å |
| α | 90° |
| β | 96.39 ± 0.009° |
| γ | 90° |
| Cell volume | 2262.1 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.1247 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1345 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214251 (current) | 2019-03-21 | cif/ hkl/ Adding structures of 1550772 via cif-deposit CGI script. |
1550772.cif 1550772.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.