Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155966
Preview
| Coordinates | 7155966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H15 Cl2 N3 O2 |
|---|---|
| Calculated formula | C14 H15 Cl2 N3 O2 |
| SMILES | Clc1nc2n(CCn3c2cc(C(=O)OC(C)(C)C)c3)c1Cl |
| Title of publication | Pd-Catalyzed Regioselective Intramolecular Dehydrogenative C-5 Cross Coupling in an N-substituted Pyrrole-Azole System |
| Authors of publication | Singh, Ravi Prakash; Tripathi, Krishna Nand; Ray, Devalina |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2017 |
| a | 6.531 ± 0.003 Å |
| b | 8.903 ± 0.005 Å |
| c | 13.722 ± 0.007 Å |
| α | 101.653 ± 0.009° |
| β | 93.785 ± 0.01° |
| γ | 103.989 ± 0.01° |
| Cell volume | 752.7 ± 0.7 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1499 |
| Weighted residual factors for all reflections included in the refinement | 0.1708 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 203034 (current) | 2017-11-10 | cif/ Adding structures of 7155966 via cif-deposit CGI script. |
7155966.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.