Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032459
Preview
| Coordinates | 4032459.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H20 N4 |
|---|---|
| Calculated formula | C24 H20 N4 |
| SMILES | n1ccc2c3ccccc3[nH]c2c1C |
| Title of publication | A Unified Approach to the Isomeric α-, β-, γ-, and δ-Carbolines via their 6,7,8,9-Tetrahydro Counterparts. |
| Authors of publication | Yan, Qiao; Gin, Emma; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 8 |
| Pages of publication | 4328 - 4335 |
| a | 9.5865 ± 0.0002 Å |
| b | 13.2423 ± 0.0004 Å |
| c | 15.168 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1925.54 ± 0.09 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for all reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.0614 |
| Weighted residual factors for all reflections included in the refinement | 0.0733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032459.cif |
| 196020 | 2017-05-04 | cif/ Adding structures of 4032459 via cif-deposit CGI script. |
4032459.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.