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Information card for entry 2242162
Preview
| Coordinates | 2242162.cif |
|---|---|
| Structure factors | 2242162.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(4-Bromophenyl)-2-{[5-(3-pyridinyl)-1,3,4-oxadiazol-2-yl]sulfanyl}- 1-ethanone |
|---|---|
| Formula | C15 H10 Br N3 O2 S |
| Calculated formula | C15 H10 Br N3 O2 S |
| SMILES | Brc1ccc(cc1)C(=O)CSc1oc(nn1)c1cccnc1 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 1-(4-bromophenyl)-2-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethan-1-one |
| Authors of publication | Bano, Huma; Hussain, Shafqat; Khan, Khalid M.; Perveen, Shahnaz; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 623 - 626 |
| a | 11.9144 ± 0.0016 Å |
| b | 8.3755 ± 0.0012 Å |
| c | 30.382 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3031.8 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.053 |
| Residual factor for significantly intense reflections | 0.0354 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199133 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242162 via cif-deposit CGI script. |
2242162.cif 2242162.hkl |
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Users of the data should acknowledge the original authors of the
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