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Information card for entry 7119076
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| Coordinates | 7119076.cif |
|---|
| Formula | C20 H12 F N O5 |
|---|---|
| Calculated formula | C20 H12 F N O5 |
| SMILES | c12ccc(cc1C1=C(C(C(=O)N2)C(=O)OC)C(=O)c2ccccc2C1=O)F |
| Title of publication | Two-carbon ring expansion of isatin: a convenient construction of a dibenzo[b,d]azepinone scaffold |
| Authors of publication | Rong-Guo Shi; Xiao-Hua Wang; Ruzhang Liu; Chao-Guo Yan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6280 |
| a | 11.727 ± 0.006 Å |
| b | 12.81 ± 0.006 Å |
| c | 12.935 ± 0.006 Å |
| α | 103.837 ± 0.013° |
| β | 115.433 ± 0.012° |
| γ | 91.903 ± 0.014° |
| Cell volume | 1683.3 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2987 |
| Residual factor for significantly intense reflections | 0.0904 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.232 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.848 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184112 (current) | 2016-07-01 | cif/ Adding structures of 7119072, 7119073, 7119074, 7119075, 7119076, 7119077, 7119078, 7119079 via cif-deposit CGI script. |
7119076.cif |
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Users of the data should acknowledge the original authors of the
structural data.