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Information card for entry 4030081
Preview
| Coordinates | 4030081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H16 N2 O5 |
|---|---|
| Calculated formula | C12 H16 N2 O5 |
| SMILES | O1[C@@H]([C@H]2OC(O[C@H]2C1)(C)C)N1C(=O)NC(=O)C(=C1)C.O1[C@H]([C@@H]2OC(O[C@@H]2C1)(C)C)N1C(=O)NC(=O)C(=C1)C |
| Title of publication | Investigation of Diastereoselective Acyclic α-Alkoxydithioacetal Substitutions Involving Thiacarbenium Intermediates. |
| Authors of publication | Prévost, Michel; Dostie, Starr; Waltz, Marie-Ève; Guindon, Yvan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 10504 |
| a | 5.5811 ± 0.0002 Å |
| b | 21.9839 ± 0.0006 Å |
| c | 10.434 ± 0.0003 Å |
| α | 90° |
| β | 101.401 ± 0.0014° |
| γ | 90° |
| Cell volume | 1254.93 ± 0.07 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030081.cif |
| 178479 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030081.cif |
| 127170 | 2014-11-12 | cif/ Updating files of 4030080, 4030081 Original log message: Adding full bibliography for 4030080--4030081.cif. |
4030081.cif |
| 125621 | 2014-10-21 | cif/ Adding structures of 4030081 via cif-deposit CGI script. |
4030081.cif |
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Users of the data should acknowledge the original authors of the
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