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Information card for entry 1543808
Preview
| Coordinates | 1543808.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H15 Cl4 N O3 |
|---|---|
| Calculated formula | C18 H15 Cl4 N O3 |
| SMILES | Clc1ccc2c3c(NC(=O)C(c2c1)C(=O)OCC)cccc3.ClC(Cl)Cl |
| Title of publication | Cascade C-H Functionalization/Amidation Reaction for Synthesis of Azepinone Derivatives. |
| Authors of publication | Bai, Peng; Huang, Xing-Fen; Xu, Guo-Dong; Huang, Zhi-Zhen |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 13 |
| Pages of publication | 3058 - 3061 |
| a | 7.9118 ± 0.0006 Å |
| b | 11.5272 ± 0.001 Å |
| c | 11.8921 ± 0.001 Å |
| α | 68.353 ± 0.008° |
| β | 88.982 ± 0.007° |
| γ | 82.872 ± 0.007° |
| Cell volume | 999.83 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 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 | 0.0803 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184891 (current) | 2016-08-05 | cif/ Adding structures of 1543808 via cif-deposit CGI script. |
1543808.cif |
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Users of the data should acknowledge the original authors of the
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