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Information card for entry 4517833
Preview
| Coordinates | 4517833.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H21 I N2 O2 |
|---|---|
| Calculated formula | C15 H21 I N2 O2 |
| SMILES | [I-].O=C(Oc1cccc2[nH]cc(c12)CC[N+](C)(C)C)C |
| Title of publication | Active Metabolite of Aeruginascin (4-Hydroxy-<i>N</i>,<i>N</i>,<i>N</i>-trimethyltryptamine): Synthesis, Structure, and Serotonergic Binding Affinity. |
| Authors of publication | Chadeayne, Andrew R.; Pham, Duyen N. K.; Reid, Brian G.; Golen, James A.; Manke, David R. |
| Journal of publication | ACS omega |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 27 |
| Pages of publication | 16940 - 16943 |
| a | 7.8459 ± 0.0009 Å |
| b | 9.8098 ± 0.0012 Å |
| c | 11.0823 ± 0.0012 Å |
| α | 90° |
| β | 101.069 ± 0.003° |
| γ | 90° |
| Cell volume | 837.1 ± 0.17 Å3 |
| Cell temperature | 299 ± 2 K |
| Ambient diffraction temperature | 299.05 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0396 |
| Residual factor for significantly intense reflections | 0.03 |
| Weighted residual factors for significantly intense reflections | 0.0548 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517833.cif |
| 254767 | 2020-08-04 | cif/ Updating files of 4517833, 4517834 Original log message: Adding full bibliography for 4517833--4517834.cif. |
4517833.cif |
| 253694 | 2020-07-04 | cif/ Adding structures of 4517833 via cif-deposit CGI script. |
4517833.cif |
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Users of the data should acknowledge the original authors of the
structural data.