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Information card for entry 2228138
Preview
| Coordinates | 2228138.cif |
|---|---|
| Structure factors | 2228138.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)- 1,3-thiazolidine-4-carboxylic acid monohydrate |
|---|---|
| Formula | C15 H20 Cl N O5 S |
| Calculated formula | C15 H20 Cl N O5 S |
| SMILES | S1C[C@H](N([C@H]1c1cc(Cl)ccc1)C(=O)OC(C)(C)C)C(=O)O.O |
| Title of publication | (2<i>R</i>,4<i>R</i>)-3-(<i>tert</i>-Butoxycarbonyl)-2-(3-chlorophenyl)-1,3-thiazolidine-4-carboxylic acid monohydrate |
| Authors of publication | Song, Zhong-Cheng; Guo, Ying; Liu, Wen-Hong; Hu, Li-Chun; Cai, Sheng-Nan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2934 |
| a | 8.246 ± 0.0016 Å |
| b | 5.966 ± 0.0012 Å |
| c | 18.132 ± 0.004 Å |
| α | 90° |
| β | 99.81 ± 0.03° |
| γ | 90° |
| Cell volume | 879 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.107 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1444 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228138.cif 2228138.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228138.cif 2228138.hkl |
| 181202 | 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 2/22/81. |
2228138.cif 2228138.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. |
2228138.cif 2228138.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228138.cif 2228138.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. | 2228138.cif 2228138.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228138.cif 2228138.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228138.cif 2228138.hkl |
| 5175 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228138 via cif-deposit CGI script. |
2228138.cif |
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Users of the data should acknowledge the original authors of the
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