Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555617
Preview
| Coordinates | 1555617.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | pegaharmine A |
|---|---|
| Formula | C26 H30 N4 O5 |
| Calculated formula | C26 H30 N4 O5 |
| SMILES | [C@]12(N(CCc3c4c([nH]c13)cc(OC)cc4)C(=O)C[C@H]2n1c(=O)c2c(cccc2)nc1)C.OC.OC |
| Title of publication | A Series of β-Carboline Alkaloids from the Seeds of Peganum harmala Show G-Quadruplex Interactions. |
| Authors of publication | Wang, Kai-Bo; Li, Da-Hong; Hu, Ping; Wang, Wen-Jing; Lin, Clement; Wang, Jian; Lin, Bin; Bai, Jiao; Pei, Yue-Hu; Jing, Yong-Kui; Li, Zhan-Lin; Yang, Danzhou; Hua, Hui-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 14 |
| Pages of publication | 3398 - 3401 |
| a | 9.7084 ± 0.0003 Å |
| b | 15.1043 ± 0.0009 Å |
| c | 16.6406 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2440.2 ± 0.2 Å3 |
| Cell temperature | 101 K |
| Ambient diffraction temperature | 101 K |
| Number of distinct elements | 4 |
| 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 | 0.0436 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555617.cif |
| 238949 | 2019-11-24 | cif/ Adding structures of 1555617 via cif-deposit CGI script. |
1555617.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.