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Information card for entry 7219945
Preview
| Coordinates | 7219945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H29 N O6 S |
|---|---|
| Calculated formula | C20 H29 N O6 S |
| SMILES | C(CCC)N1CCS(=O)(=O)[C@@H]2[C@H]1[C@H](OC)O[C@H]1[C@H]2O[C@H](c2ccccc2)OC1 |
| Title of publication | 1,1-Dioxothiomorpholines with asymmetric environments: protecting group directed diastereoselectivity of glyco divinyl sulfone cyclization |
| Authors of publication | Bhaumik, Atanu; Pal, Tarun Kumar; Pathak, Tanmaya |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| Journal volume | 5 |
| Journal issue | 35 |
| Pages of publication | 27706 |
| a | 8.0439 ± 0.0007 Å |
| b | 9.9065 ± 0.0009 Å |
| c | 12.9817 ± 0.0012 Å |
| α | 89.535 ± 0.003° |
| β | 90.022 ± 0.003° |
| γ | 89.979 ± 0.003° |
| Cell volume | 1034.44 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1754 |
| Residual factor for significantly intense reflections | 0.07 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7219945.cif |
| 180530 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99. |
7219945.cif |
| 134144 | 2015-03-19 | cif/ Adding structures of 7219944, 7219945, 7219946 via cif-deposit CGI script. |
7219945.cif |
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Users of the data should acknowledge the original authors of the
structural data.