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Information card for entry 4037870
Preview
| Coordinates | 4037870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H17 Br F3 N O3 |
|---|---|
| Calculated formula | C25 H17 Br F3 N O3 |
| SMILES | Brc1ccc(cc1)C1=C(NC(=O)c2ccccc2)C(=O)O[C@@](C1)(C(F)(F)F)c1ccccc1 |
| Title of publication | Organocatalytic Asymmetric Hetero-Diels-Alder Reaction of in-situ Generated Dienes: Access to α,β-Unsaturated δ-Lactones Featuring CF3-Substituted Quaternary Stereocenter. |
| Authors of publication | Joshi, Harshit; Yadav, Ankit; Das, Arko; Singh, Vinod K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.8347 ± 0.0005 Å |
| b | 22.0058 ± 0.0012 Å |
| c | 10.1652 ± 0.0006 Å |
| α | 90° |
| β | 94.998 ± 0.002° |
| γ | 90° |
| Cell volume | 2191.6 ± 0.2 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0685 |
| Weighted residual factors for all reflections included in the refinement | 0.0701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247324 (current) | 2020-01-29 | cif/ Adding structures of 4037870 via cif-deposit CGI script. |
4037870.cif |
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