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Information card for entry 7118170
Preview
| Coordinates | 7118170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H22 Cl N O3 |
|---|---|
| Calculated formula | C23 H22 Cl N O3 |
| SMILES | Clc1ccc(N2[C@@](C(=O)OCc3ccccc3)(C(=O)C3=C2CCCC3)C)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 | 9.258 ± 0.002 Å |
| b | 9.554 ± 0.002 Å |
| c | 22.789 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2015.7 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0444 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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. |
7118170.cif |
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