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Information card for entry 7118169
Preview
| Coordinates | 7118169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 Cl O5 |
|---|---|
| Calculated formula | C17 H19 Cl O5 |
| SMILES | Clc1ccc(C(=O)[C@@](O)(C(=O)OCC)[C@H]2C(=O)CCCC2)cc1 |
| Title of publication | Asymmetric synthesis of 1H-pyrrol-3(2H)-ones from 2,3-diketoesters by combination of aldol condensation with benzilic acid rearrangement |
| Authors of publication | Qiang Sha; Hadi Arman; Michael P. Doyle |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 108 |
| a | 21.41 ± 0.006 Å |
| b | 9.115 ± 0.003 Å |
| c | 8.678 ± 0.003 Å |
| α | 90° |
| β | 90.827 ± 0.004° |
| γ | 90° |
| Cell volume | 1693.4 ± 0.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.0924 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 171607 (current) | 2015-12-18 | cif/ Adding structures of 7118169, 7118170 via cif-deposit CGI script. |
7118169.cif |
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