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Information card for entry 7111912
Preview
| Coordinates | 7111912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H17 N O3 S |
|---|---|
| Calculated formula | C16 H17 N O3 S |
| SMILES | c1(ccccc1)c1c(cc(C(=O)OCC)[nH]1)C(=O)SCC |
| Title of publication | Regiodivergent heterocyclization: a strategy for the synthesis of substituted pyrroles and furans using alpha-formyl ketene dithioacetals as common precursors |
| Authors of publication | Ting Wu; Ling Pan; Xianxiu Xu; Qun Liu |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 1797 |
| a | 8.094 ± 0.002 Å |
| b | 9.747 ± 0.003 Å |
| c | 10.514 ± 0.003 Å |
| α | 76.657 ± 0.005° |
| β | 81.203 ± 0.006° |
| γ | 78.138 ± 0.005° |
| Cell volume | 785 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0896 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1476 |
| Weighted residual factors for all reflections included in the refinement | 0.1675 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180233 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/19. |
7111912.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7111912.cif |
| 103145 | 2014-02-25 | cif/ Adding structures of 7111910, 7111911, 7111912, 7111913 via cif-deposit CGI script. |
7111912.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.