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Information card for entry 1543331
Preview
| Coordinates | 1543331.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H18 Cl N O6 |
|---|---|
| Calculated formula | C20 H18 Cl N O6 |
| SMILES | Clc1cc2c(O[C@@H]3[C@](C2=O)([C@@H](C(=CC3)C(=O)OCC)C(=O)OCC)C#N)cc1 |
| Title of publication | Asymmetric Roadmap to Diverse Polycyclic Benzopyrans via Phosphine-Catalyzed Enantioselective [4 + 2]-Annulation Reaction |
| Authors of publication | Danda, Adithi; Kesava-Reddy, Naredla; Golz, Christopher; Strohmann, Carsten; Kumar, Kamal |
| Journal of publication | Organic Letters |
| Year of publication | 2016 |
| a | 7.4088 ± 0.0002 Å |
| b | 12.5634 ± 0.0003 Å |
| c | 20.4594 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1904.36 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0331 |
| Weighted residual factors for significantly intense reflections | 0.072 |
| Weighted residual factors for all reflections included in the refinement | 0.0741 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182992 (current) | 2016-05-18 | cif/ Adding structures of 1543331 via cif-deposit CGI script. |
1543331.cif |
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Users of the data should acknowledge the original authors of the
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