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Information card for entry 2230724
Preview
| Coordinates | 2230724.cif |
|---|---|
| Structure factors | 2230724.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | Methyl 4-hydroxy-2-isopropyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate |
|---|---|
| Formula | C13 H15 N O5 S |
| Calculated formula | C13 H15 N O5 S |
| SMILES | S1(=O)(=O)N(C(=C(O)c2c1cccc2)C(=O)OC)C(C)C |
| Title of publication | Methyl 4-hydroxy-2-isopropyl-1,1-dioxo-2<i>H</i>-1,2-benzothiazine-3-carboxylate |
| Authors of publication | Arshad, Muhammad Nadeem; Khan, Islam Ullah; Zia-ur-Rehman, Muhammad; Rafique, H. M.; Holman, K. Travis |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1823 - o1824 |
| a | 11.3896 ± 0.0006 Å |
| b | 9.8421 ± 0.0005 Å |
| c | 12.768 ± 0.0007 Å |
| α | 90° |
| β | 105.782 ± 0.001° |
| γ | 90° |
| Cell volume | 1377.31 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2230724.cif 2230724.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. |
2230724.cif 2230724.hkl |
| 181229 | 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 2/23/07. |
2230724.cif 2230724.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. |
2230724.cif 2230724.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2230724.cif 2230724.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230724.cif 2230724.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. | 2230724.cif 2230724.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230724.cif 2230724.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230724.cif 2230724.hkl |
| 23039 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230724 via cif-deposit CGI script. |
2230724.cif |
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Users of the data should acknowledge the original authors of the
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