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Information card for entry 1554453
Preview
| Coordinates | 1554453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H23 N O4 S |
|---|---|
| Calculated formula | C26 H23 N O4 S |
| SMILES | S(=O)(=O)(N1C(=O)[C@@]2(c3c(C=O)cccc3)CC[C@H]2c2ccccc2C1)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@]2(c3c(C=O)cccc3)CC[C@@H]2c2ccccc2C1)c1ccc(cc1)C |
| Title of publication | Gold-catalyzed ring enlargement and cycloisomerization of alkynylamide tethered alkylidenecyclopropanes |
| Authors of publication | Zhang, Jia-hao; Wei, Yin; Shi, Min |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 20 |
| Pages of publication | 2980 |
| a | 20.5631 ± 0.0007 Å |
| b | 27.2351 ± 0.0011 Å |
| c | 9.3277 ± 0.0003 Å |
| α | 90° |
| β | 92.088 ± 0.001° |
| γ | 90° |
| Cell volume | 5220.4 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0932 |
| Residual factor for significantly intense reflections | 0.0673 |
| Weighted residual factors for significantly intense reflections | 0.2068 |
| Weighted residual factors for all reflections included in the refinement | 0.2299 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1554453.cif |
| 237247 | 2019-11-24 | cif/ Adding structures of 1554451, 1554452, 1554453 via cif-deposit CGI script. |
1554453.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.