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Information card for entry 1502179
Preview
| Coordinates | 1502179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H21 N O S |
|---|---|
| Calculated formula | C13 H21 N O S |
| SMILES | S([C@@H]1C[C@@H]2C[C@@H]([C@H]1C2)C(=O)N1CCCC1)C.S([C@H]1C[C@H]2C[C@H]([C@@H]1C2)C(=O)N1CCCC1)C |
| Title of publication | Neighboring pyrrolidine amide participation in thioether oxidation. Methionine as a "hopping" site. |
| Authors of publication | Glass, Richard S.; Schöneich, Christian; Wilson, George S.; Nauser, Thomas; Yamamoto, Takuhei; Lorance, Edward; Nichol, Gary S.; Ammam, Malika |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2837 - 2839 |
| a | 5.8625 ± 0.0003 Å |
| b | 14.4664 ± 0.0007 Å |
| c | 14.8726 ± 0.0007 Å |
| α | 90° |
| β | 98.613 ± 0.003° |
| γ | 90° |
| Cell volume | 1247.11 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502179.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502179.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502179.cif |
| 35489 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502179 via cif-deposit CGI script. |
1502179.cif |
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Users of the data should acknowledge the original authors of the
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