Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543429
Preview
| Coordinates | 1543429.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H28 N2 O2 S |
|---|---|
| Calculated formula | C30 H28 N2 O2 S |
| SMILES | [C@]1(c2ccccc2N([C@]1(/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C)(C)c1ccccc1.[C@@]1(c2ccccc2N([C@@]1(/C=N/S(=O)(=O)c1ccc(cc1)C)c1ccccc1)C)(C)c1ccccc1 |
| Title of publication | Rhodium catalyzed diastereoselective synthesis of 2,2,3,3-tetrasubstituted indolines from N-sulfonyl-1,2,3-triazoles and ortho-vinylanilines |
| Authors of publication | Yadagiri, Dongari; Reddy, Angula Chandra Shekar; Anbarasan, Pazhamalai |
| Journal of publication | Chem. Sci. |
| Year of publication | 2016 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | 5934 |
| a | 8.5621 ± 0.0003 Å |
| b | 12.1149 ± 0.0004 Å |
| c | 25.0836 ± 0.001 Å |
| α | 90° |
| β | 99.7094 ± 0.0014° |
| γ | 90° |
| Cell volume | 2564.63 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0562 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0961 |
| Weighted residual factors for all reflections included in the refinement | 0.1069 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1543429.cif |
| 186334 | 2016-09-10 | cif/ Updating files of 1543428, 1543429 Original log message: Adding full bibliography for 1543428--1543429.cif. |
1543429.cif |
| 183366 | 2016-06-11 | cif/ Adding structures of 1543428, 1543429 via cif-deposit CGI script. |
1543429.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.