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Information card for entry 2233836
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| Coordinates | 2233836.cif |
|---|---|
| Structure factors | 2233836.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-Hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1λ^6^,2- benzothiazine-3-carboxylic acid hemihydrate |
|---|---|
| Formula | C10 H10 N O5.5 S |
| Calculated formula | C10 H10 N O5.5 S |
| SMILES | S1(=O)(=O)N(C(=C(O)c2ccccc12)C(=O)O)C.O |
| Title of publication | 4-Hydroxy-2-methyl-1,1-dioxo-2<i>H</i>-1λ^6^,2- benzothiazine-3-carboxylic acid hemihydrate |
| Authors of publication | Aman, Farhana; Siddiqui, Waseeq Ahmad; Ashraf, Adnan; Tahir, M. Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o621 - o622 |
| a | 7.1837 ± 0.0002 Å |
| b | 8.5847 ± 0.0003 Å |
| c | 17.9814 ± 0.0004 Å |
| α | 87.605 ± 0.001° |
| β | 89.713 ± 0.002° |
| γ | 87.174 ± 0.001° |
| Cell volume | 1106.59 ± 0.06 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.05 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0904 |
| Weighted residual factors for all reflections included in the refinement | 0.0968 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233836.cif 2233836.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. |
2233836.cif 2233836.hkl |
| 181260 | 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 2/23/38. |
2233836.cif 2233836.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2233836.cif 2233836.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233836.cif 2233836.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. | 2233836.cif 2233836.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2233836.cif 2233836.hkl |
| 51088 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2233836 via cif-deposit CGI script. |
2233836.cif |
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Users of the data should acknowledge the original authors of the
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