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Information card for entry 4114571
Preview
| Coordinates | 4114571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H17 N O6 S |
|---|---|
| Calculated formula | C15 H17 N O6 S |
| SMILES | S1C(=NC(=O)OCC)C=C2CC(C(=O)OC)(C(=O)OC)CC2=C1 |
| Title of publication | Ruthenium-Catalyzed Cycloaddition of 1,6-Diynes with Isothiocyanates and Carbon Disulfide: First Transition-Metal Catalyzed [2 + 2 + 2] Cocyclotrimerization Involving CS Double Bond |
| Authors of publication | Yoshihiko Yamamoto; Hideyuki Takagishi; Kenji Itoh |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2002 |
| Journal volume | 124 |
| Pages of publication | 28 - 29 |
| a | 6.9808 ± 0.001 Å |
| b | 11.2342 ± 0.0016 Å |
| c | 20.146 ± 0.003 Å |
| α | 90° |
| β | 90.057 ± 0.003° |
| γ | 90° |
| Cell volume | 1579.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0592 |
| Residual factor for significantly intense reflections | 0.0541 |
| Weighted residual factors for significantly intense reflections | 0.146 |
| Weighted residual factors for all reflections included in the refinement | 0.1556 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.637 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4114571.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4114571.cif |
| 178916 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45. |
4114571.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114571.cif |
| 67901 | 2012-10-08 | cif/ Adding structures of 4114571 via cif-deposit CGI script. |
4114571.cif |
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Users of the data should acknowledge the original authors of the
structural data.