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Information card for entry 2244063
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| Coordinates | 2244063.cif |
|---|---|
| Structure factors | 2244063.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-(5-Phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine |
|---|---|
| Formula | C11 H8 N4 O S |
| Calculated formula | C11 H8 N4 O S |
| SMILES | s1c(N)nnc1c1noc(c1)c1ccccc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 5-(5-phenyl-1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-amine |
| Authors of publication | Nikitina, Evgeniya V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Petkevich, Sergey K.; Akishina, Ekaterina A.; Khrustalev, Victor N.; Mlowe, Sixberth |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 4 |
| Pages of publication | 453 - 457 |
| a | 11.142 ± 0.002 Å |
| b | 7.2555 ± 0.0015 Å |
| c | 27.333 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2209.6 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0944 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1254 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274188 (current) | 2022-04-01 | cif/ hkl/ Adding structures of 2244063 via cif-deposit CGI script. |
2244063.cif 2244063.hkl |
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Users of the data should acknowledge the original authors of the
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