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Information card for entry 2231064
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| Coordinates | 2231064.cif |
|---|---|
| Structure factors | 2231064.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>threo</i>-Diethyl 2-ethyl-2-hydroxy-3-(4-methylbenzenesulfonamido)succinate |
|---|---|
| Formula | C17 H25 N O7 S |
| Calculated formula | C17 H25 N O7 S |
| SMILES | CCOC(=O)[C@@H]([C@@](C(=O)OCC)(CC)O)NS(=O)(=O)c1ccc(cc1)C.CCOC(=O)[C@H]([C@](C(=O)OCC)(CC)O)NS(=O)(=O)c1ccc(cc1)C |
| Title of publication | <i>threo</i>-Diethyl 2-ethyl-2-hydroxy-3-(4-methylbenzenesulfonamido)succinate |
| Authors of publication | Mekki, Sofiane; Rolland, Valérie; van der Lee, Arie; Rolland, Marc |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2181 - o2182 |
| a | 9.5424 ± 0.0003 Å |
| b | 12.2708 ± 0.0004 Å |
| c | 18.2427 ± 0.0005 Å |
| α | 90.8 ± 0.002° |
| β | 91.153 ± 0.002° |
| γ | 112.513 ± 0.003° |
| Cell volume | 1972.36 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (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 2/23/10. |
2231064.cif 2231064.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. |
2231064.cif 2231064.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231064.cif 2231064.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. | 2231064.cif 2231064.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231064.cif 2231064.hkl |
| 26956 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231064 via cif-deposit CGI script. |
2231064.cif |
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