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Information card for entry 2230107
Preview
| Coordinates | 2230107.cif |
|---|---|
| Structure factors | 2230107.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene- 1,3-diazinane-5-carboxylate ethanol monosolvate |
|---|---|
| Formula | C16 H21 F3 N2 O5 S |
| Calculated formula | C16 H21 F3 N2 O5 S |
| SMILES | CCOC(=O)[C@H]1[C@@H](NC(=S)N[C@]1(O)C(F)(F)F)c1ccc(cc1)O.CCO.CCOC(=O)[C@@H]1[C@H](NC(=S)N[C@@]1(O)C(F)(F)F)c1ccc(cc1)O.CCO |
| Title of publication | Ethyl 4-hydroxy-6-(4-hydroxyphenyl)-4-trifluoromethyl-2-sulfanylidene-1,3-diazinane-5-carboxylate ethanol monosolvate |
| Authors of publication | Yang, Feng-Ling; Fa, Wen-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1280 - o1281 |
| a | 14.7204 ± 0.0014 Å |
| b | 9.9772 ± 0.0012 Å |
| c | 14.7357 ± 0.0015 Å |
| α | 90° |
| β | 119.716 ± 0.011° |
| γ | 90° |
| Cell volume | 1879.6 ± 0.4 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 | 0.0427 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2230107.cif 2230107.hkl |
| 181223 | 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 2/23/01. |
2230107.cif 2230107.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. |
2230107.cif 2230107.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230107.cif 2230107.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. | 2230107.cif 2230107.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230107.cif 2230107.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230107.cif 2230107.hkl |
| 20177 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230107 via cif-deposit CGI script. |
2230107.cif |
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Users of the data should acknowledge the original authors of the
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