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Information card for entry 2228595
Preview
| Coordinates | 2228595.cif |
|---|---|
| Structure factors | 2228595.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(1,3-benzothiazol-2-yloxy)-<i>N</i>-methyl-<i>N</i>-phenylacetamide |
|---|---|
| Formula | C16 H14 N2 O2 S |
| Calculated formula | C16 H14 N2 O2 S |
| SMILES | O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 |
| Title of publication | Mefenacet [2-(1,3-benzothiazol-2-yloxy)-<i>N</i>-methyl-<i>N</i>-phenylacetamide] |
| Authors of publication | Cheon, Sanghun; Kim, Tae Ho; Moon, Suk-Hee; Kim, Jineun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3153 |
| a | 11.2708 ± 0.0006 Å |
| b | 15.7112 ± 0.0009 Å |
| c | 19.9579 ± 0.0008 Å |
| α | 90° |
| β | 122.997 ± 0.002° |
| γ | 90° |
| Cell volume | 2964 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0693 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| 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. |
2228595.cif 2228595.hkl |
| 181206 | 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 2/22/85. |
2228595.cif 2228595.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. |
2228595.cif 2228595.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228595.cif 2228595.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. | 2228595.cif 2228595.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228595.cif 2228595.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228595.cif 2228595.hkl |
| 5803 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228592, 2228593, 2228594, 2228595, 2228596, 2228597, 2228598, 2228599, 2228600, 2228601 via cif-deposit CGI script. |
2228595.cif |
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Users of the data should acknowledge the original authors of the
structural data.