Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123942
Preview
| Coordinates | 4123942.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 Cl N O3 S |
|---|---|
| Calculated formula | C30 H28 Cl N O3 S |
| SMILES | S(=O)(=O)(N1C(=O)C2(C(=C(C3(CCCCC3)C2)c2ccc(Cl)cc2)c2c1cccc2)C)c1ccccc1 |
| Title of publication | Catalytic Dual 1,1-H-Abstraction/Insertion for Domino Spirocyclizations. |
| Authors of publication | Qiu, Jiang-Kai; Jiang, Bo; Zhu, Yi-Long; Hao, Wen-Juan; Wang, De-Cai; Sun, Jun; Wei, Ping; Tu, Shu-Jiang; Li, Guigen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 28 |
| Pages of publication | 8928 - 8931 |
| a | 12.2443 ± 0.0007 Å |
| b | 11.5289 ± 0.0006 Å |
| c | 18.6517 ± 0.001 Å |
| α | 90° |
| β | 95.401 ± 0.003° |
| γ | 90° |
| Cell volume | 2621.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123942.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. |
4123942.cif |
| 152856 | 2015-08-05 | cif/ Updating files of 4123941, 4123942 Original log message: Adding full bibliography for 4123941--4123942.cif. |
4123942.cif |
| 141434 | 2015-07-09 | cif/ Adding structures of 4123942 via cif-deposit CGI script. |
4123942.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.