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Information card for entry 1550579
Preview
| Coordinates | 1550579.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H24 Br N3 O3 S |
|---|---|
| Calculated formula | C26 H24 Br N3 O3 S |
| SMILES | [C@H]1(N=C2Sc3c(N2[C@H]([C@H]1C)NC(=O)OCc1ccccc1)ccc(OC)c3)c1cc(Br)ccc1 |
| Title of publication | Chiral Phosphoric Acid-Catalyzed Enantioselective Construction of Structurally Diverse Benzothiazolopyrimidines |
| Authors of publication | JARRIGE , Lucie; Glavač, Danijel; Levitre, Guillaume; Retailleau, Pascal; Bernadat, Guillaume; Neuville, luc; Masson, Geraldine |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 17.66 ± 0.002 Å |
| b | 17.66 ± 0.002 Å |
| c | 13.5994 ± 0.0011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 3673.1 ± 0.7 Å3 |
| Cell temperature | 213 ± 2 K |
| Ambient diffraction temperature | 213 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 173 |
| Hermann-Mauguin space group symbol | P 63 |
| Hall space group symbol | P 6c |
| Residual factor for all reflections | 0.1239 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213536 (current) | 2019-02-08 | cif/ Adding structures of 1550579, 1550580 via cif-deposit CGI script. |
1550579.cif |
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Users of the data should acknowledge the original authors of the
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