Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7132142
Preview
| Coordinates | 7132142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H28 N4 O |
|---|---|
| Calculated formula | C25 H28 N4 O |
| SMILES | O=C(Nc1ccc(cc1)C)N=C1N(c2c3c(N1C(C)C)cccc3ccc2)C(C)C |
| Title of publication | N-Heterocyclic Imino Catalyzed 1,4-Regioselective Azide-Alkyne Cycloaddition (AAC): A Metal-free Approach |
| Authors of publication | Revathi, Shanmugam; Lalasaheb, Aditya Shinde; Mulimani, Rajashekhar K.; Mandal, Debasish; Maity, Amit Ranjan; Garai, Somenath; Ghatak, Tapas |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 8.0389 ± 0.0017 Å |
| b | 31.902 ± 0.007 Å |
| c | 9.109 ± 0.002 Å |
| α | 90° |
| β | 109.917 ± 0.006° |
| γ | 90° |
| Cell volume | 2196.3 ± 0.8 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1192 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286432 (current) | 2023-09-21 | cif/ Adding structures of 7132142 via cif-deposit CGI script. |
7132142.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.