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Information card for entry 2105582
Preview
| Coordinates | 2105582.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 2-aminobenzothiazolium N-methylpyrrole-2-carboxylate |
|---|---|
| Formula | C13 H13 N3 O2 S |
| Calculated formula | C13 H13 N3 O2 S |
| SMILES | s1c(N)[nH+]c2ccccc12.n1(C)c(C(=O)[O-])ccc1 |
| Title of publication | Molecular co-crystals of 2-aminothiazole derivatives |
| Authors of publication | Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 5 |
| Pages of publication | 758 - 766 |
| a | 5.5561 ± 0.0009 Å |
| b | 19.701 ± 0.003 Å |
| c | 12.143 ± 0.002 Å |
| α | 90° |
| β | 100.263 ± 0.008° |
| γ | 90° |
| Cell volume | 1307.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0903 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for all reflections included in the refinement | 0.1078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176768 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105582.cif |
| 171462 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 2. |
2105582.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
2105582.cif |
| 90924 | 2013-11-21 | cif/ Adding structures of 2105579, 2105580, 2105581, 2105582, 2105583 via cif-deposit CGI script. |
2105582.cif |
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