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Information card for entry 1570085
Preview
| Coordinates | 1570085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 N O S |
|---|---|
| Calculated formula | C12 H17 N O S |
| SMILES | S(=O)(C1CCCCC1)Nc1ccccc1 |
| Title of publication | Kinetically-driven reactivity of sulfinylamines enables direct conversion of carboxylic acids to sulfinamides. |
| Authors of publication | Dang, Hang T.; Porey, Arka; Nand, Sachchida; Trevino, Ramon; Manning-Lorino, Patrick; Hughes, William B.; Fremin, Seth O.; Thompson, William T.; Dhakal, Shree Krishna; Arman, Hadi D.; Larionov, Oleg V. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 46 |
| Pages of publication | 13384 - 13391 |
| a | 6.1241 ± 0.0002 Å |
| b | 8.1468 ± 0.0002 Å |
| c | 11.8684 ± 0.0004 Å |
| α | 95.121 ± 0.003° |
| β | 91.181 ± 0.003° |
| γ | 105.039 ± 0.003° |
| Cell volume | 568.98 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0972 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288737 (current) | 2024-01-06 | cif/ Updating files of 1570081, 1570082, 1570083, 1570084, 1570085, 1570086 Original log message: Adding full bibliography for 1570081--1570086.cif. |
1570085.cif |
| 286852 | 2023-10-10 | cif/ Adding structures of 1570081, 1570082, 1570083, 1570084, 1570085, 1570086 via cif-deposit CGI script. |
1570085.cif |
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Users of the data should acknowledge the original authors of the
structural data.