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Information card for entry 1502045
Preview
| Coordinates | 1502045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H26 O3 S |
|---|---|
| Calculated formula | C20 H26 O3 S |
| SMILES | S(=O)(=O)([C@H]([C@H]1OCCC1)CCCCC)c1cc2ccccc2cc1.S(=O)(=O)([C@@H]([C@@H]1OCCC1)CCCCC)c1cc2ccccc2cc1 |
| Title of publication | Acid-catalyzed regioselective sulfetherification of alkenols and stereoselective rearrangement of tetrahydrofuran to tetrahydropyran. |
| Authors of publication | Wang, Haining; Huang, Deshun; Cheng, Donghao; Li, Lijun; Shi, Yian |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 1650 - 1653 |
| a | 7.879 ± 0.0016 Å |
| b | 20.374 ± 0.004 Å |
| c | 11.622 ± 0.002 Å |
| α | 90° |
| β | 98.79 ± 0.03° |
| γ | 90° |
| Cell volume | 1843.7 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0894 |
| Residual factor for significantly intense reflections | 0.079 |
| Weighted residual factors for significantly intense reflections | 0.1657 |
| Weighted residual factors for all reflections included in the refinement | 0.172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.169 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502045.cif |
| 176729 | 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. |
1502045.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502045.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502045.cif |
| 35372 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502045 via cif-deposit CGI script. |
1502045.cif |
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