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Information card for entry 2233789
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| Coordinates | 2233789.cif |
|---|---|
| Structure factors | 2233789.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl- 1,3-diazinane-5-carboxylate |
|---|---|
| Formula | C14 H14 F4 N2 O3 S |
| Calculated formula | C14 H14 F4 N2 O3 S |
| SMILES | S=C1N[C@](O)(C(F)(F)F)[C@@H](C(=O)OCC)[C@@H](N1)c1ccc(F)cc1.S=C1N[C@@](O)(C(F)(F)F)[C@H](C(=O)OCC)[C@H](N1)c1ccc(F)cc1 |
| Title of publication | Ethyl 6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-trifluoromethyl-1,3-diazinane-5-carboxylate |
| Authors of publication | Huang, Bao-Jun; Zhu, Lei; He, Qin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o880 |
| a | 11.0091 ± 0.0012 Å |
| b | 9.9741 ± 0.001 Å |
| c | 14.689 ± 0.0016 Å |
| α | 90° |
| β | 109.269 ± 0.012° |
| γ | 90° |
| Cell volume | 1522.6 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0805 |
| Weighted residual factors for all reflections included in the refinement | 0.0835 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| 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. |
2233789.cif 2233789.hkl |
| 201979 | 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. |
2233789.cif 2233789.hkl |
| 181259 | 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 2/23/37. |
2233789.cif 2233789.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. |
2233789.cif 2233789.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233789.cif 2233789.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. | 2233789.cif 2233789.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233789.cif 2233789.hkl |
| 51040 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233789 via cif-deposit CGI script. |
2233789.cif |
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Users of the data should acknowledge the original authors of the
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