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Information card for entry 7117758
Preview
| Coordinates | 7117758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H26 N2 S |
|---|---|
| Calculated formula | C30 H26 N2 S |
| SMILES | C(c1ccccc1)N1C(=N\Cc2ccccc2)\S/C(=C\c2ccccc2)C1c1ccccc1 |
| Title of publication | An asymmetric alkynylation/hydrothiolation cascade: an enantioselective synthesis of thiazolidine-2-imines from imines, acetylenes and isothiocyanates |
| Authors of publication | Alok Ranjan; Anupam Mandal; Swapnil G. Yerande; Dattatraya H. Dethe |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 14215 |
| a | 19.059 ± 0.005 Å |
| b | 5.647 ± 0.0014 Å |
| c | 42.733 ± 0.011 Å |
| α | 90° |
| β | 93.669 ± 0.008° |
| γ | 90° |
| Cell volume | 4590 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0701 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1794 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117758.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. |
7117758.cif |
| 153939 | 2015-09-04 | cif/ Adding structures of 7117758, 7117759 via cif-deposit CGI script. |
7117758.cif |
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Users of the data should acknowledge the original authors of the
structural data.