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Information card for entry 7119077
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| Coordinates | 7119077.cif |
|---|
| Formula | C21 H14 Cl N O5 |
|---|---|
| Calculated formula | C21 H14 Cl N O5 |
| SMILES | c12ccc(cc1C1=C(C(C(=O)N2)C(=O)OCC)C(=O)c2c(C1=O)cccc2)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 | 22.142 ± 0.002 Å |
| b | 15.2704 ± 0.0016 Å |
| c | 12.2599 ± 0.0017 Å |
| α | 90° |
| β | 115.973 ± 0.004° |
| γ | 90° |
| Cell volume | 3726.6 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1484 |
| Weighted residual factors for all reflections included in the refinement | 0.1636 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
7119077.cif |
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Users of the data should acknowledge the original authors of the
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