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Information card for entry 2235776
Preview
| Coordinates | 2235776.cif |
|---|---|
| Structure factors | 2235776.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol- 1-yl]ethanone |
|---|---|
| Formula | C17 H14 Br F N2 O |
| Calculated formula | C17 H14 Br F N2 O |
| SMILES | Brc1ccc(C2N(N=C(c3ccc(F)cc3)C2)C(=O)C)cc1 |
| Title of publication | 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethanone |
| Authors of publication | Fun, Hoong-Kun; Loh, Wan-Sin; Sapnakumari, M.; Narayana, B.; Sarojini, B. K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2586 |
| a | 6.0973 ± 0.0005 Å |
| b | 12.3079 ± 0.0011 Å |
| c | 20.1432 ± 0.0016 Å |
| α | 90° |
| β | 96.7 ± 0.001° |
| γ | 90° |
| Cell volume | 1501.3 ± 0.2 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0611 |
| Weighted residual factors for all reflections included in the refinement | 0.0643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2235776.cif 2235776.hkl |
| 181279 | 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 2/23/57. |
2235776.cif 2235776.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. |
2235776.cif 2235776.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235776.cif 2235776.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235776.cif 2235776.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235776.cif 2235776.hkl |
| 65777 | 2012-09-06 | cif/ Adding structures of 2235776 via cif-deposit CGI script. |
2235776.cif |
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Users of the data should acknowledge the original authors of the
structural data.