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Information card for entry 2225774
Preview
| Coordinates | 2225774.cif |
|---|---|
| Structure factors | 2225774.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate |
|---|---|
| Formula | C10 H9 N O5 S |
| Calculated formula | C10 H9 N O5 S |
| SMILES | S1(=O)(=O)N(C(=O)c2c1cccc2)CC(=O)OC |
| Title of publication | Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)acetate: a monoclinic polymorph |
| Authors of publication | Zia-ur-Rehman, Muhammad; Arshad, Muhammad Nadeem; Mubarak, Shafaq; Khan, Islam Ullah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 5 |
| Pages of publication | o1028 |
| a | 8.9418 ± 0.0004 Å |
| b | 12.7595 ± 0.0006 Å |
| c | 10.3145 ± 0.0005 Å |
| α | 90° |
| β | 107.3 ± 0.001° |
| γ | 90° |
| Cell volume | 1123.57 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1035 |
| Weighted residual factors for all reflections included in the refinement | 0.1148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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. |
2225774.cif 2225774.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. |
2225774.cif 2225774.hkl |
| 181178 | 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 2/22/57. |
2225774.cif 2225774.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. |
2225774.cif 2225774.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2225774.cif 2225774.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225774.cif 2225774.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. | 2225774.cif 2225774.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225774.cif 2225774.hkl |
| 1208 | 2010-06-08 | hkl/2/ Adding Fobs data for the most recent Acta Cryst. deposition. |
2225774.cif 2225774.hkl |
| 1197 | 2010-06-06 | cif/2/ Adding data from the Acta-Cryst-E-2010_05 processing directory. |
2225774.cif |
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Users of the data should acknowledge the original authors of the
structural data.