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Information card for entry 1557124
Preview
| Coordinates | 1557124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H32 Br2 O9 |
|---|---|
| Calculated formula | C37 H32 Br2 O9 |
| SMILES | Br[C@]12[C@]3(C/C=C/C(=O)OC)CCC[C@@H]3[C@H](OC1=O)C(=C2)C(=O)c1ccccc1.Brc1cc(/C=C/C(=O)OC)c(oc1=O)c1ccccc1.Br[C@@]12[C@@]3(C/C=C/C(=O)OC)CCC[C@H]3[C@@H](OC1=O)C(=C2)C(=O)c1ccccc1.Brc1cc(/C=C/C(=O)OC)c(oc1=O)c1ccccc1 |
| Title of publication | Asymmetric pyrone Diels‒Alder reactions enabled by dienamine catalysis |
| Authors of publication | Cole, Charles J. F.; Fuentes, Lilia; Snyder, Scott A. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 8 |
| Pages of publication | 2175 - 2180 |
| a | 15.4799 ± 0.0006 Å |
| b | 12.7561 ± 0.0005 Å |
| c | 17.7032 ± 0.0007 Å |
| α | 90° |
| β | 110.471 ± 0.001° |
| γ | 90° |
| Cell volume | 3275 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0536 |
| Residual factor for significantly intense reflections | 0.0334 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257302 (current) | 2020-10-06 | cif/ Updating files of 1557123, 1557124, 1557125, 1557126, 1557127, 1557128, 1557129, 1557130 Original log message: Adding full bibliography for 1557123--1557130.cif. |
1557124.cif |
| 248872 | 2020-03-05 | cif/ Updating files of 1557123, 1557124, 1557125, 1557126, 1557127, 1557128, 1557129, 1557130 Original log message: Adding full bibliography for 1557123--1557130.cif. |
1557124.cif |
| 247105 | 2020-01-23 | cif/ Adding structures of 1557123, 1557124, 1557125, 1557126, 1557127, 1557128, 1557129, 1557130 via cif-deposit CGI script. |
1557124.cif |
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Users of the data should acknowledge the original authors of the
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