Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518272
Preview
| Coordinates | 1518272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 N O2 S |
|---|---|
| Calculated formula | C22 H27 N O2 S |
| SMILES | S(=O)(=O)(N1C=CC2=C3[C@H](CC[C@H]3CC(=C[C@@H]2C1)C)C)c1ccc(cc1)C.S(=O)(=O)(N1C=CC2=C3[C@@H](CC[C@@H]3CC(=C[C@H]2C1)C)C)c1ccc(cc1)C |
| Title of publication | Gold(I)-catalyzed polycyclization of linear dienediynes to seven-membered ring-containing polycycles via tandem cyclopropanation/Cope rearrangement/C-H activation. |
| Authors of publication | Cai, Pei-Jun; Wang, Yi; Liu, Cheng-Hang; Yu, Zhi-Xiang |
| Journal of publication | Organic letters |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 22 |
| Pages of publication | 5898 - 5901 |
| a | 8.531 ± 0.002 Å |
| b | 11.497 ± 0.003 Å |
| c | 20.128 ± 0.006 Å |
| α | 85.723 ± 0.007° |
| β | 89.4 ± 0.009° |
| γ | 85.923 ± 0.008° |
| Cell volume | 1963.7 ± 0.9 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518272.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518272.cif |
| 131513 | 2015-02-08 | cif/ Updating files of 1518272 Original log message: Adding full bibliography for 1518272.cif. |
1518272.cif |
| 127462 | 2014-11-16 | cif/ Adding structures of 1518272 via cif-deposit CGI script. |
1518272.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.