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Information card for entry 4034406
Preview
| Coordinates | 4034406.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H18 O4 S |
|---|---|
| Calculated formula | C18 H18 O4 S |
| SMILES | S(C1OC(/C=C/c2ccccc2)=CC(=O)C=1C(=O)OCC)CC |
| Title of publication | Synthesis of γ-Pyrones from Formal [4 + 2] Cyclization of Ketene Dithioacetals with Acyl Chlorides. |
| Authors of publication | Wang, Mingshan; Shi, Lou; Li, Yifei; Liu, Qun; Pan, Ling |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 15 |
| Pages of publication | 9603 - 9610 |
| a | 7.2849 ± 0.0011 Å |
| b | 8.8114 ± 0.0013 Å |
| c | 13.947 ± 0.002 Å |
| α | 92.768 ± 0.002° |
| β | 99.629 ± 0.003° |
| γ | 113.402 ± 0.002° |
| Cell volume | 803.5 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0478 |
| Weighted residual factors for significantly intense reflections | 0.118 |
| Weighted residual factors for all reflections included in the refinement | 0.1409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 222937 (current) | 2019-11-04 | cif/ Adding structures of 4034406 via cif-deposit CGI script. |
4034406.cif |
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Users of the data should acknowledge the original authors of the
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