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Information card for entry 1503651
Preview
| Coordinates | 1503651.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H10 N2 S |
|---|---|
| Calculated formula | C13 H10 N2 S |
| SMILES | c12ccccc1nc(s2)Nc1ccccc1 |
| Title of publication | Synthesis of 2-Aminobenzothiazole via Copper(I)-Catalyzed Tandem Reaction of 2-Iodobenzenamine with Isothiocyanate |
| Authors of publication | Ding, Qiuping; He, Xiaodan; Wu, Jie |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2009 |
| Journal volume | 11 |
| Journal issue | 4 |
| Pages of publication | 587 |
| a | 3.999 ± 0.002 Å |
| b | 10.875 ± 0.006 Å |
| c | 12.398 ± 0.007 Å |
| α | 97.269 ± 0.006° |
| β | 95.339 ± 0.007° |
| γ | 92.014 ± 0.006° |
| Cell volume | 531.9 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1277 |
| Weighted residual factors for all reflections included in the refinement | 0.1406 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503651.cif |
| 194547 | 2017-03-27 | cif/1 Fixing some wrong Z values and formulae |
1503651.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503651.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503651.cif |
| 38839 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503651 via cif-deposit CGI script. |
1503651.cif |
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Users of the data should acknowledge the original authors of the
structural data.