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Information card for entry 2228314
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| Coordinates | 2228314.cif |
|---|---|
| Structure factors | 2228314.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>R</i>,3<i>S</i>)-Methyl 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate |
|---|---|
| Formula | C17 H19 N O5 S |
| Calculated formula | C17 H19 N O5 S |
| SMILES | COC(=O)[C@@H]([C@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)O.COC(=O)[C@H]([C@@H](c1ccccc1)NS(=O)(=O)c1ccc(C)cc1)O |
| Title of publication | (2<i>R</i>,3<i>S</i>)-Methyl 2-hydroxy-3-(4-methylbenzenesulfonamido)-3-phenylpropanoate |
| Authors of publication | Fadlalla, Mohamed I.; Friedrich, Holger B.; Maguire, Glenn E. M.; Omondi, Bernard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3279 - o3280 |
| a | 10.4053 ± 0.0008 Å |
| b | 5.4655 ± 0.0004 Å |
| c | 29.3768 ± 0.0019 Å |
| α | 90° |
| β | 105.386 ± 0.003° |
| γ | 90° |
| Cell volume | 1610.8 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for all reflections included in the refinement | 0.1003 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181204 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/83. |
2228314.cif 2228314.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228314.cif 2228314.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228314.cif 2228314.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. | 2228314.cif 2228314.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228314.cif 2228314.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228314.cif 2228314.hkl |
| 5775 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228312, 2228313, 2228314, 2228315, 2228316, 2228317, 2228318, 2228319, 2228320, 2228321 via cif-deposit CGI script. |
2228314.cif |
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Users of the data should acknowledge the original authors of the
structural data.