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Information card for entry 2236255
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| Coordinates | 2236255.cif |
|---|---|
| Structure factors | 2236255.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1- yl]butan-1-one |
|---|---|
| Formula | C19 H18 Br F N2 O |
| Calculated formula | C19 H18 Br F N2 O |
| SMILES | Brc1ccc(C2N(N=C(c3ccc(F)cc3)C2)C(=O)CCC)cc1 |
| Title of publication | 1-[5-(4-Bromophenyl)-3-(4-fluorophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]butan-1-one |
| 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 | 9 |
| Pages of publication | o2655 - o2656 |
| a | 6.7502 ± 0.0003 Å |
| b | 10.1253 ± 0.0005 Å |
| c | 13.7792 ± 0.0008 Å |
| α | 105.354 ± 0.001° |
| β | 98.976 ± 0.001° |
| γ | 107.369 ± 0.001° |
| Cell volume | 838.01 ± 0.07 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0648 |
| Weighted residual factors for all reflections included in the refinement | 0.0663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181284 (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 2/23/62. |
2236255.cif 2236255.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. |
2236255.cif 2236255.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236255.cif 2236255.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. | 2236255.cif 2236255.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236255.cif 2236255.hkl |
| 69824 | 2012-12-21 | cif/ Adding structures of 2236255 via cif-deposit CGI script. |
2236255.cif |
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Users of the data should acknowledge the original authors of the
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