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Information card for entry 2236799
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| Coordinates | 2236799.cif |
|---|---|
| Structure factors | 2236799.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)- 2-thio-1,3-diazinane-5-carboxylate |
|---|---|
| Formula | C17 H21 F3 N2 O6 S |
| Calculated formula | C17 H21 F3 N2 O6 S |
| SMILES | S=C1N[C@@](O)([C@H]([C@@H](N1)c1c(OC)cc(OC)c(OC)c1)C(=O)OCC)C(F)(F)F.S=C1N[C@](O)([C@@H]([C@H](N1)c1c(OC)cc(OC)c(OC)c1)C(=O)OCC)C(F)(F)F |
| Title of publication | <i>rac</i>-Ethyl 4-hydroxy-4-trifluoromethyl-6-(2,4,5-trimethoxyphenyl)-2-thio-1,3-diazinane-5-carboxylate |
| Authors of publication | Li, Yong-Qiang; Ju, Zhi-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 11 |
| Pages of publication | o3092 - o3093 |
| a | 9.507 ± 0.0008 Å |
| b | 9.904 ± 0.0008 Å |
| c | 11.471 ± 0.0013 Å |
| α | 71.582 ± 0.013° |
| β | 76.74 ± 0.016° |
| γ | 79.743 ± 0.015° |
| Cell volume | 990.89 ± 0.19 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.0495 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0768 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.896 |
| Diffraction radiation wavelength | 0.71075 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. |
2236799.cif 2236799.hkl |
| 181289 | 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 2/23/67. |
2236799.cif 2236799.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. |
2236799.cif 2236799.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236799.cif 2236799.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. | 2236799.cif 2236799.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. |
2236799.cif 2236799.hkl |
| 70408 | 2012-12-21 | cif/ Adding structures of 2236799 via cif-deposit CGI script. |
2236799.cif |
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Users of the data should acknowledge the original authors of the
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