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Information card for entry 7119075
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| Coordinates | 7119075.cif |
|---|
| Formula | C25 H13 Cl F N O4 |
|---|---|
| Calculated formula | C25 H13 Cl F N O4 |
| SMILES | c1cccc2c1C(=O)C1=C(C2=O)c2cc(ccc2NC(=O)C1C(=O)c1ccc(cc1)F)Cl |
| 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 | 9.9815 ± 0.0012 Å |
| b | 10.7217 ± 0.0012 Å |
| c | 10.8522 ± 0.0013 Å |
| α | 66.536 ± 0.003° |
| β | 86.529 ± 0.004° |
| γ | 76.874 ± 0.003° |
| Cell volume | 1036.9 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0936 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.16 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| 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. |
7119075.cif |
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Users of the data should acknowledge the original authors of the
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