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Information card for entry 1542375
Preview
| Coordinates | 1542375.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H19 N O S |
|---|---|
| Calculated formula | C11 H19 N O S |
| SMILES | S=C(N1CCOCC1)C1CCCCC1 |
| Title of publication | Aqueous Compatible Protocol to Both Alkyl and Aryl Thioamide Synthesis. |
| Authors of publication | Wei, Jianpeng; Li, Yiming; Jiang, Xuefeng |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 2 |
| Pages of publication | 340 - 343 |
| a | 19.131 ± 0.003 Å |
| b | 6.3759 ± 0.0009 Å |
| c | 9.3218 ± 0.0013 Å |
| α | 90° |
| β | 90.05 ± 0.005° |
| γ | 90° |
| Cell volume | 1137 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0994 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1287 |
| Weighted residual factors for all reflections included in the refinement | 0.1673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542375.cif |
| 175736 | 2016-02-04 | cif/ Adding structures of 1542375 via cif-deposit CGI script. |
1542375.cif |
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Users of the data should acknowledge the original authors of the
structural data.