Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518657
Preview
| Coordinates | 1518657.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H11 N5 |
|---|---|
| Calculated formula | C14 H11 N5 |
| SMILES | n1c2n(cnc2c(nc1)c1c(C#N)cccc1)CC |
| Title of publication | Cobalt-Catalyzed C-H Cyanation of (Hetero)arenes and 6-Arylpurines with N-Cyanosuccinimide as a New Cyanating Agent. |
| Authors of publication | Pawar, Amit B.; Chang, Sukbok |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 3 |
| Pages of publication | 660 - 663 |
| a | 7.9667 ± 0.0003 Å |
| b | 8.6666 ± 0.0004 Å |
| c | 9.6847 ± 0.0004 Å |
| α | 109.198 ± 0.002° |
| β | 107.554 ± 0.002° |
| γ | 92.006 ± 0.002° |
| Cell volume | 595.36 ± 0.04 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1012 |
| Residual factor for significantly intense reflections | 0.0557 |
| Weighted residual factors for significantly intense reflections | 0.1267 |
| Weighted residual factors for all reflections included in the refinement | 0.1462 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518657.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518657.cif |
| 133006 | 2015-03-04 | cif/ Updating files of 1518655, 1518656, 1518657 Original log message: Adding full bibliography for 1518655--1518657.cif. |
1518657.cif |
| 130880 | 2015-02-04 | cif/ Adding structures of 1518657 via cif-deposit CGI script. |
1518657.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.