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Information card for entry 2231623
Preview
| Coordinates | 2231623.cif |
|---|---|
| Structure factors | 2231623.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Isopropyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-carboxylate |
|---|---|
| Formula | C11 H11 N O3 S |
| Calculated formula | C11 H11 N O3 S |
| SMILES | S1N(C(=O)c2c1cccc2)C(=O)OC(C)C |
| Title of publication | Isopropyl 3-oxo-2,3-dihydro-1,2-benzothiazole-2-carboxylate |
| Authors of publication | Wang, Xiang-hui; Lin, Qiang; Yang, Jian-xin |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2477 |
| a | 4.6218 ± 0.0019 Å |
| b | 11.621 ± 0.005 Å |
| c | 20.51 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1101.6 ± 0.8 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.056 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0715 |
| Weighted residual factors for all reflections included in the refinement | 0.0779 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 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. |
2231623.cif 2231623.hkl |
| 201979 | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231623.cif 2231623.hkl |
| 181238 | 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 2/23/16. |
2231623.cif 2231623.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. |
2231623.cif 2231623.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231623.cif 2231623.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. | 2231623.cif 2231623.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231623.cif 2231623.hkl |
| 27753 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231623 via cif-deposit CGI script. |
2231623.cif |
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Users of the data should acknowledge the original authors of the
structural data.