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Information card for entry 7153027
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| Coordinates | 7153027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Benzofuran |
|---|---|
| Chemical name | 3-amino-6,7-dichloro-5-hydroxybenzofuran-2,4-dicarbonitrile |
| Formula | C12 H6 Cl2 N4 O2 |
| Calculated formula | C12 H6 Cl2 N4 O2 |
| SMILES | c1(c(c2c(c(c(c(c2o1)Cl)Cl)O)C#N)N)C#N.C(#N)C |
| Title of publication | Diversity-oriented general protocol for the synthesis of privileged oxygen scaffolds: pyrones, coumarins, benzocoumarins and naphthocoumarins. |
| Authors of publication | Goel, Atul; Taneja, Gaurav; Raghuvanshi, Ashutosh; Kant, Ruchir; Maulik, Prakas R. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 32 |
| Pages of publication | 5239 - 5253 |
| a | 20.542 ± 0.002 Å |
| b | 7.512 ± 0.001 Å |
| c | 18.182 ± 0.002 Å |
| α | 90° |
| β | 109.593 ± 0.001° |
| γ | 90° |
| Cell volume | 2643.2 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1133 |
| Residual factor for significantly intense reflections | 0.0594 |
| Weighted residual factors for significantly intense reflections | 0.1331 |
| Weighted residual factors for all reflections included in the refinement | 0.166 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153027.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153027.cif |
| 87732 | 2013-08-27 | cif/ Adding structures of 7153026, 7153027 via cif-deposit CGI script. |
7153027.cif |
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Users of the data should acknowledge the original authors of the
structural data.