Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545563
Preview
| Coordinates | 1545563.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H30 N2 O4 S |
|---|---|
| Calculated formula | C27 H30 N2 O4 S |
| SMILES | S(=O)(=O)(c1ccc(C)cc1)CNC(=O)C1N(CCC1)c1ccccc1Cc1ccc(OC)cc1 |
| Title of publication | Direct Intermolecular C-H Functionalization Triggered by 1,5-Hydride Shift: Access to N-Arylprolinamides via Ugi-Type Reaction. |
| Authors of publication | Zhen, Le; Wang, Jiankun; Xu, Qing-Long; Sun, Hongbin; Wen, Xiaoan; Wang, Guangji |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1566 - 1569 |
| a | 8.799 ± 0.0018 Å |
| b | 12.568 ± 0.003 Å |
| c | 22.97 ± 0.005 Å |
| α | 90° |
| β | 97.36 ± 0.03° |
| γ | 90° |
| Cell volume | 2519.2 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1643 |
| Residual factor for significantly intense reflections | 0.073 |
| Weighted residual factors for significantly intense reflections | 0.1593 |
| Weighted residual factors for all reflections included in the refinement | 0.2059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
1545563.cif |
| 196183 | 2017-05-05 | cif/ Updating files of 1545563 Original log message: Adding full bibliography for 1545563.cif. |
1545563.cif |
| 194241 | 2017-03-15 | cif/ Adding structures of 1545563 via cif-deposit CGI script. |
1545563.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.