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Information card for entry 7226069
Preview
| Coordinates | 7226069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H16 N O P S3 |
|---|---|
| Calculated formula | C15 H16 N O P S3 |
| SMILES | S=P1(SC(=S)c2n1c(c(c2C)C)C)c1ccc(OC)cc1 |
| Title of publication | Thionation reactions of 2-pyrrole carboxylates |
| Authors of publication | Groves, Brandon R.; Smithen, Deborah A.; Cameron, T. Stanley; Thompson, Alison |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 74 |
| Pages of publication | 69691 |
| a | 7.4515 ± 0.0015 Å |
| b | 11.579 ± 0.002 Å |
| c | 19.631 ± 0.003 Å |
| α | 90° |
| β | 97.168 ± 0.006° |
| γ | 90° |
| Cell volume | 1680.5 ± 0.5 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0292 |
| Weighted residual factors for all reflections included in the refinement | 0.0357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184706 (current) | 2016-07-28 | cif/ Adding structures of 7226069, 7226070, 7226071 via cif-deposit CGI script. |
7226069.cif |
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Users of the data should acknowledge the original authors of the
structural data.