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Information card for entry 2243028
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| Coordinates | 2243028.cif |
|---|---|
| Structure factors | 2243028.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol |
|---|---|
| Formula | C11 H11 N O3 |
| Calculated formula | C11 H11 N O3 |
| SMILES | OC(C)(C)C#Cc1ccc(N(=O)=O)cc1 |
| Title of publication | 2-Methyl-4-(4-nitrophenyl)but-3-yn-2-ol: crystal structure, Hirshfeld surface analysis and computational chemistry study |
| Authors of publication | Caracelli, Ignez; Zukerman-Schpector, Julio; Schwab, Ricardo S.; da Silva, Everton M.; Jotani, Mukesh M.; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 8 |
| Pages of publication | 1232 - 1238 |
| a | 26.3146 ± 0.0014 Å |
| b | 26.3146 ± 0.0014 Å |
| c | 8.1205 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4869.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1273 |
| Weighted residual factors for all reflections included in the refinement | 0.1489 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243028.cif 2243028.hkl |
| 217237 | 2019-07-24 | cif/ hkl/ Adding structures of 2243028 via cif-deposit CGI script. |
2243028.cif 2243028.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.