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Information card for entry 4037502
Preview
| Coordinates | 4037502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 N O4 S |
|---|---|
| Calculated formula | C16 H21 N O4 S |
| SMILES | S(=O)(=O)(N1C/C(=C(C(=O)O)\CC)C(C1)C)c1ccc(cc1)C |
| Title of publication | Nickel-Catalyzed Reductive Cycloisomerization of Enynes with CO<sub>2</sub>. |
| Authors of publication | Diccianni, Justin B.; Heitmann, Tyler; Diao, Tianning |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 13 |
| Pages of publication | 6895 - 6903 |
| a | 12.846 ± 0.0014 Å |
| b | 5.5579 ± 0.0006 Å |
| c | 22.666 ± 0.002 Å |
| α | 90° |
| β | 99.6153 ± 0.0017° |
| γ | 90° |
| Cell volume | 1595.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 236257 (current) | 2019-11-24 | cif/ Adding structures of 4037502 via cif-deposit CGI script. |
4037502.cif |
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Users of the data should acknowledge the original authors of the
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