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Information card for entry 4030800
Preview
| Coordinates | 4030800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N2 O S |
|---|---|
| Calculated formula | C17 H16 N2 O S |
| SMILES | c12ccccc1N(C(=O)N2/C(=C\SC)c1ccccc1)C |
| Title of publication | Access to N-thioalkenyl and N-(o-thio)aryl-Benzimidazol-2-ones by Ring Opening of Thiazolobenzimidazolium and Benzimidazobenzothiazolium Salts and C-O Bond Cleavage of an Alkoxide. |
| Authors of publication | Andreoli, Federico; Kaid-Slimane, Radia; Coppola, Fabien; Farran, Daniel; Roussel, Christian; Vanthuyne, Nicolas |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Pages of publication | 150311084704007 |
| a | 17.6227 ± 0.0003 Å |
| b | 11.7212 ± 0.0002 Å |
| c | 16.611 ± 0.0002 Å |
| α | 90° |
| β | 116.651 ± 0.001° |
| γ | 90° |
| Cell volume | 3066.61 ± 0.09 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 | 0.0832 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation probe | x-ray |
| 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. |
4030800.cif |
| 178487 | 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 4/03/08. |
4030800.cif |
| 152088 | 2015-07-15 | cif/4 Fixing some Z values and formulae |
4030800.cif |
| 133842 | 2015-03-12 | cif/ Adding structures of 4030800 via cif-deposit CGI script. |
4030800.cif |
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Users of the data should acknowledge the original authors of the
structural data.