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Information card for entry 2235444
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| Coordinates | 2235444.cif |
|---|---|
| Structure factors | 2235444.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3- (trifluoromethyl)anilino]pyrimidine-5-carbonitrile |
|---|---|
| Formula | C23 H20 Cl F3 N4 S |
| Calculated formula | C23 H20 Cl F3 N4 S |
| SMILES | Clc1ccc(CSc2nc(c(c(n2)Nc2cccc(c2)C(F)(F)F)C#N)CC(C)C)cc1 |
| Title of publication | 2-[(4-Chlorobenzyl)sulfanyl]-4-(2-methylpropyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-5-carbonitrile |
| Authors of publication | El-Emam, Ali A.; Al-Deeb, Omar A.; El-Brollosy, Nasser R.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2059 - o2060 |
| a | 15.3906 ± 0.0006 Å |
| b | 15.704 ± 0.0007 Å |
| c | 15.9129 ± 0.0007 Å |
| α | 89.568 ± 0.003° |
| β | 74.825 ± 0.004° |
| γ | 62.98 ± 0.004° |
| Cell volume | 3278.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0912 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for significantly intense reflections | 0.1681 |
| Weighted residual factors for all reflections included in the refinement | 0.1898 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2235444.cif 2235444.hkl |
| 181276 | 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 2/23/54. |
2235444.cif 2235444.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. |
2235444.cif 2235444.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235444.cif 2235444.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. | 2235444.cif 2235444.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235444.cif 2235444.hkl |
| 63913 | 2012-08-10 | cif/ Adding structures of 2235444 via cif-deposit CGI script. |
2235444.cif |
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Users of the data should acknowledge the original authors of the
structural data.