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Information card for entry 1548790
Preview
| Coordinates | 1548790.cif |
|---|---|
| Structure factors | 1548790.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate |
|---|---|
| Formula | C13 H9 N O4 |
| Calculated formula | C13 H9 N O4 |
| SMILES | c12ccccc1cc(c1cc(C(=O)OC)no1)o2 |
| Title of publication | Methyl 5-(1-benzofuran-2-yl)isoxazole-3-carboxylate |
| Authors of publication | El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171820 |
| a | 11.517 ± 0.0006 Å |
| b | 8.7431 ± 0.0004 Å |
| c | 22.2595 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2241.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0905 |
| Residual factor for significantly intense reflections | 0.0508 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548790.cif 1548790.hkl |
| 205735 | 2018-01-26 | cif/ hkl/ Adding structures of 1548790 via cif-deposit CGI script. |
1548790.cif 1548790.hkl |
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Users of the data should acknowledge the original authors of the
structural data.