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Information card for entry 2242850
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| Coordinates | 2242850.cif |
|---|---|
| Structure factors | 2242850.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate |
|---|---|
| Formula | C10 H12 N4 O2 S |
| Calculated formula | C10 H12 N4 O2 S |
| SMILES | s1ccnc1/N=N/c1c(OC)cc(N)cc1.O |
| Title of publication | Crystal structure of 3-methoxy-4-[2-(thiazol-2-yl)diazen-1-yl]aniline monohydrate |
| Authors of publication | Phiromphu, Nutchanikan; Chainok, Kittipong; Songsasen, Apisit; Duangthongyou, Tanwawan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 354 - 357 |
| a | 9.051 ± 0.005 Å |
| b | 11.526 ± 0.005 Å |
| c | 10.893 ± 0.006 Å |
| α | 90° |
| β | 90.345 ± 0.016° |
| γ | 90° |
| Cell volume | 1136.4 ± 1 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.154 |
| Residual factor for significantly intense reflections | 0.0545 |
| Weighted residual factors for significantly intense reflections | 0.0999 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213619 (current) | 2019-02-13 | cif/ hkl/ Adding structures of 2242850 via cif-deposit CGI script. |
2242850.cif 2242850.hkl |
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Users of the data should acknowledge the original authors of the
structural data.