Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1542670
Preview
| Coordinates | 1542670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H32 N2 O3 S |
|---|---|
| Calculated formula | C24 H32 N2 O3 S |
| SMILES | S(=O)(=O)(N1C[C@]2(CC3([C@H](C(=C2C1)C)C(=O)N1CCCC1)CC3)C)c1ccc(cc1)C |
| Title of publication | Rhodium-Catalyzed Asymmetric [2 + 2 + 2] Cycloaddition of 1,6-Enynes with Cyclopropylideneacetamides. |
| Authors of publication | Yoshizaki, Soichi; Nakamura, Yu; Masutomi, Koji; Yoshida, Tomoka; Noguchi, Keiichi; Shibata, Yu; Tanaka, Ken |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 3 |
| Pages of publication | 388 - 391 |
| a | 16.9083 ± 0.0003 Å |
| b | 5.97938 ± 0.00011 Å |
| c | 23.1232 ± 0.0004 Å |
| α | 90° |
| β | 103.885 ± 0.001° |
| γ | 90° |
| Cell volume | 2269.47 ± 0.07 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 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 | 0.0712 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1451 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542670.cif |
| 177320 | 2016-03-04 | cif/ Adding structures of 1542670 via cif-deposit CGI script. |
1542670.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.