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Information card for entry 1561076
Preview
| Coordinates | 1561076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H12 N2 O2 S |
|---|---|
| Calculated formula | C14 H12 N2 O2 S |
| SMILES | s1c(nc2c1cccc2)N.O=C(O)c1ccccc1 |
| Title of publication | Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals |
| Authors of publication | Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar |
| Journal of publication | Journal of Solid State Chemistry |
| Year of publication | 2018 |
| Journal volume | 263 |
| Pages of publication | 231 - 238 |
| a | 9.25 ± 0.02 Å |
| b | 8.45 ± 0.02 Å |
| c | 16.95 ± 0.05 Å |
| α | 90° |
| β | 93.7 ± 0.2° |
| γ | 90° |
| Cell volume | 1322 ± 6 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 | 0.0729 |
| Residual factor for significantly intense reflections | 0.067 |
| Weighted residual factors for significantly intense reflections | 0.1972 |
| Weighted residual factors for all reflections included in the refinement | 0.205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561076.cif |
| 263084 | 2021-03-17 | cif/ Adding structures of 1561070, 1561071, 1561072, 1561073, 1561074, 1561075, 1561076, 1561077, 1561078 via cif-deposit CGI script. |
1561076.cif |
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Users of the data should acknowledge the original authors of the
structural data.