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Information card for entry 2020900
Preview
| Coordinates | 2020900.cif |
|---|---|
| Structure factors | 2020900.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-(3-Methoxyphenyl)-<i>N</i>'-(pyridin-2-yl)thiourea |
|---|---|
| Formula | C13 H13 N3 O S |
| Calculated formula | C13 H13 N3 O S |
| SMILES | S=C(Nc1ncccc1)Nc1cc(OC)ccc1 |
| Title of publication | Copper(II)- and gold(III)-mediated cyclization of a thiourea to a substituted 2-aminobenzothiazole |
| Authors of publication | Schroeder, Zachary W.; Hiscock, L. K.; Dawe, Louise Nicole |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 11 |
| Pages of publication | 905 - 910 |
| a | 8.4341 ± 0.0002 Å |
| b | 8.6991 ± 0.0002 Å |
| c | 10.1083 ± 0.0002 Å |
| α | 91.249 ± 0.002° |
| β | 113.506 ± 0.002° |
| γ | 110.292 ± 0.002° |
| Cell volume | 626.74 ± 0.03 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0835 |
| Weighted residual factors for all reflections included in the refinement | 0.0838 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205305 (current) | 2018-01-17 | cif/ hkl/ Adding structures of 2020900, 2020901, 2020902 via cif-deposit CGI script. |
2020900.cif 2020900.hkl |
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Users of the data should acknowledge the original authors of the
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