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Information card for entry 2242952
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| Coordinates | 2242952.cif |
|---|---|
| Structure factors | 2242952.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate |
|---|---|
| Formula | C18 H16 N2 O7 |
| Calculated formula | C18 H16 N2 O7 |
| SMILES | c1(c(c2c(c(ccc2o1)O)c1ccc(cc1)N(=O)=O)C(=O)OCCOC)N |
| Title of publication | Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate |
| Authors of publication | Diana, Rosita; Tuzi, Angela; Panunzi, Barbara; Carella, Antonio; Caruso, Ugo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 880 - 887 |
| a | 10.263 ± 0.002 Å |
| b | 9.086 ± 0.0008 Å |
| c | 20.049 ± 0.004 Å |
| α | 90° |
| β | 111.577 ± 0.016° |
| γ | 90° |
| Cell volume | 1738.6 ± 0.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.092 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.1199 |
| Weighted residual factors for all reflections included in the refinement | 0.1385 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215526 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242951, 2242952 via cif-deposit CGI script. |
2242952.cif 2242952.hkl |
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Users of the data should acknowledge the original authors of the
structural data.