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Information card for entry 4036332
Preview
| Coordinates | 4036332.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (3Z)-5-Cyclopropyl-3-[(4-fluorophenyl)(methylamino)methylidene]- 6-nitro-1-benzofuran-2(3H)-one |
|---|---|
| Formula | C19 H15 F N2 O4 |
| Calculated formula | C19 H15 F N2 O4 |
| SMILES | O1C(=O)/C(c2cc(c(cc12)N(=O)=O)C1CC1)=C(\NC)c1ccc(cc1)F |
| Title of publication | Conversion of a Benzofuran Ester to an Amide through an Enamine Lactone Pathway: Synthesis of HCV Polymerase Inhibitor GSK852A. |
| Authors of publication | Bowman, Roy K.; Bullock, Kae M.; Copley, Royston C. B.; Deschamps, Nicole M.; McClure, Michael S.; Powers, Jeremiah D.; Wolters, Andy M.; Wu, Lianming; Xie, Shiping |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 19 |
| Pages of publication | 9610 - 9619 |
| a | 7.9217 ± 0.0015 Å |
| b | 20.462 ± 0.006 Å |
| c | 9.881 ± 0.002 Å |
| α | 90° |
| β | 100.377 ± 0.018° |
| γ | 90° |
| Cell volume | 1575.5 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1609 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234562 (current) | 2019-11-23 | cif/ Adding structures of 4036332 via cif-deposit CGI script. |
4036332.cif |
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Users of the data should acknowledge the original authors of the
structural data.