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Information card for entry 4030958
Preview
| Coordinates | 4030958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H27 N O3 S |
|---|---|
| Calculated formula | C25 H27 N O3 S |
| SMILES | S(=O)(=O)(N1[C@H](CO[C@@](c2ccccc2)(C1)C)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Synthesis of Five-, Six-, and Seven-Membered 1,3- and 1,4-Heterocyclic Compounds via Intramolecular Hydroalkoxylation/Hydrothioalkoxylation of Alkenols/Thioalkenols. |
| Authors of publication | Deka, Manash J.; Indukuri, Kiran; Sultana, Sabera; Borah, Madhurjya; Saikia, Anil K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4349 - 4359 |
| a | 7.2875 ± 0.0003 Å |
| b | 10.6142 ± 0.0004 Å |
| c | 14.7414 ± 0.0006 Å |
| α | 90° |
| β | 91.936 ± 0.004° |
| γ | 90° |
| Cell volume | 1139.61 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0807 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4030958.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4030958.cif |
| 138283 | 2015-06-05 | cif/ Updating files of 4030958 Original log message: Adding full bibliography for 4030958.cif. |
4030958.cif |
| 136310 | 2015-05-13 | cif/ Adding structures of 4030958 via cif-deposit CGI script. |
4030958.cif |
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Users of the data should acknowledge the original authors of the
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