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Information card for entry 1566046
Preview
| Coordinates | 1566046.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O3 S |
|---|---|
| Calculated formula | C16 H19 N O3 S |
| SMILES | S(c1c(C(=O)C[C@H]2OC[C@H]3N(C2)C(=O)CC3)cccc1)C |
| Title of publication | Diverse saturated heterocycles from a hydroacylation/conjugate addition cascade |
| Authors of publication | Iwumene, Ndidi U. N.; Moseley, Daniel. F.; Pullin, Robert D. C.; Willis, Michael C. |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| Journal volume | 13 |
| Journal issue | 5 |
| Pages of publication | 1504 - 1511 |
| a | 7.6588 ± 0.0004 Å |
| b | 7.9714 ± 0.0003 Å |
| c | 12.8907 ± 0.0005 Å |
| α | 99.211 ± 0.003° |
| β | 90.731 ± 0.004° |
| γ | 99.142 ± 0.004° |
| Cell volume | 766.39 ± 0.06 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for all reflections | 0.1129 |
| Weighted residual factors for significantly intense reflections | 0.0989 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272575 (current) | 2022-02-04 | cif/ Updating files of 1566046, 1566047, 1566048, 1566049 Original log message: Adding full bibliography for 1566046--1566049.cif. |
1566046.cif |
| 272140 | 2022-01-20 | cif/ Adding structures of 1566046, 1566047, 1566048, 1566049 via cif-deposit CGI script. |
1566046.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.