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Information card for entry 2240935
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| Coordinates | 2240935.cif |
|---|---|
| Structure factors | 2240935.hkl |
| Original IUCr paper | HTML |
| Common name | <i>C</i>-2-Benzothiazole-<i>N</i>-methylnitrone |
|---|---|
| Chemical name | <i>N</i>-[(Benzothiazol-2-yl)methylidene]methylamine <i>N</i>-oxide |
| Formula | C9 H8 N2 O S |
| Calculated formula | C9 H8 N2 O S |
| SMILES | O=N(C)=Cc1sc2ccccc2n1 |
| Title of publication | Crystal structure of <i>C</i>-2-benzothiazole-<i>N</i>-methylnitrone |
| Authors of publication | Doroschuk, Roman |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o578 - o579 |
| a | 5.5253 ± 0.0014 Å |
| b | 7.4528 ± 0.0019 Å |
| c | 10.839 ± 0.004 Å |
| α | 83.51 ± 0.02° |
| β | 85.79 ± 0.03° |
| γ | 77.39 ± 0.03° |
| Cell volume | 432.2 ± 0.2 Å3 |
| Cell temperature | 294 K |
| Ambient diffraction temperature | 294 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0457 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240935.cif 2240935.hkl |
| 152269 | 2015-07-18 | cif/ hkl/ Adding structures of 2240935 via cif-deposit CGI script. |
2240935.cif 2240935.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.