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Information card for entry 2238729
Preview
| Coordinates | 2238729.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>-(1,3-Benzothiazol-2-yl)acetamide |
|---|---|
| Chemical name | <i>N</i>-(1,3-Benzothiazol-2-yl)acetamide |
| Formula | C9 H8 N2 O S |
| Calculated formula | C9 H8 N2 O S |
| SMILES | CC(=O)Nc1nc2c(s1)cccc2 |
| Title of publication | <i>N</i>-(1,3-Benzothiazol-2-yl)acetamide |
| Authors of publication | Nayak, Prakash S.; Narayana, B.; Jasinski, Jerry P.; Yathirajan, H. S.; Kaur, Manpreet |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | o1622 |
| a | 11.1852 ± 0.0004 Å |
| b | 7.4037 ± 0.0004 Å |
| c | 20.9189 ± 0.0008 Å |
| α | 90° |
| β | 94.408 ± 0.003° |
| γ | 90° |
| Cell volume | 1727.21 ± 0.13 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 | 0.0624 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1001 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| 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. |
2238729.cif |
| 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. |
2238729.cif |
| 91137 | 2013-12-09 | cif/ Adding structures of 2238729 via cif-deposit CGI script. |
2238729.cif |
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Users of the data should acknowledge the original authors of the
structural data.