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Information card for entry 2241151
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| Coordinates | 2241151.cif |
|---|---|
| Structure factors | 2241151.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 1-(5-Bromobenzofuran-2-yl) ethanone oxime |
|---|---|
| Formula | C10 H8 Br N O2 |
| Calculated formula | C10 H8 Br N O2 |
| SMILES | c1(cc2c(ccc(c2)Br)o1)C(=N\O)\C |
| Title of publication | Crystal structure of 1-(5-bromobenzofuran-2-yl) ethanone oxime |
| Authors of publication | Krishnaswamy, G.; Krishna Murthy, P.; Nivedita Desai, R.; Suchetan, P. A.; Aruna Kumar, D. B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o773 - o774 |
| a | 5.9548 ± 0.0006 Å |
| b | 9.4897 ± 0.001 Å |
| c | 17.2906 ± 0.0019 Å |
| α | 90° |
| β | 96.943 ± 0.006° |
| γ | 90° |
| Cell volume | 969.91 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.057 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| 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. |
2241151.cif 2241151.hkl |
| 181912 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241151.cif 2241151.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2241151.cif 2241151.hkl |
| 158399 | 2015-09-26 | cif/ hkl/ Adding structures of 2241151 via cif-deposit CGI script. |
2241151.cif 2241151.hkl |
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Users of the data should acknowledge the original authors of the
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