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Information card for entry 4030322
Preview
| Coordinates | 4030322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 5-thiosaccharyl-1-methyltetrazole |
|---|---|
| Chemical name | 1,2-benzisothiazole 1,1-dioxo 3-(5-thio-1-methyl) tetrazole |
| Formula | C9 H7 N5 O2 S2 |
| Calculated formula | C9 H7 N5 O2 S2 |
| SMILES | c12c(cccc1)C(=NS2(=O)=O)Sc1nnnn1C |
| Title of publication | Structure and Photochemistry of a Saccharyl Thiotetrazole. |
| Authors of publication | Ismael, A.; Borba, A.; Henriques, M. S. C.; Paixão, J A; Fausto, R.; Cristiano, M. L. S. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 80 |
| Journal issue | 1 |
| Pages of publication | 392 |
| a | 11.4904 ± 0.0003 Å |
| b | 9.23 ± 0.0002 Å |
| c | 11.485 ± 0.0003 Å |
| α | 90° |
| β | 106.486 ± 0.0015° |
| γ | 90° |
| Cell volume | 1167.98 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030322.cif |
| 178482 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03. |
4030322.cif |
| 130740 | 2015-02-04 | cif/ Updating files of 4030322 Original log message: Adding full bibliography for 4030322.cif. |
4030322.cif |
| 128660 | 2014-12-13 | cif/ Adding structures of 4030322 via cif-deposit CGI script. |
4030322.cif |
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