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Information card for entry 2244238
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| Coordinates | 2244238.cif |
|---|---|
| Structure factors | 2244238.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Hydroxy-<i>N</i>-isopropyltryptamine |
|---|---|
| Chemical name | 3-[2-(Propan-2-ylamino)ethyl]-1<i>H</i>-indol-4-ol |
| Formula | C13 H18 N2 O |
| Calculated formula | C13 H18 N2 O |
| SMILES | Oc1cccc2[nH]cc(c12)CCNC(C)C |
| Title of publication | Synthesis and structure of 4-hy-droxy-<i>N</i>-iso-propyl-tryptamine (4-HO-NiPT) and its precursors. |
| Authors of publication | Laban, Uroš; Naeem, Marilyn; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 4 |
| Pages of publication | 280 - 286 |
| a | 8.4065 ± 0.0005 Å |
| b | 14.3944 ± 0.0009 Å |
| c | 19.8501 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2402 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300.15 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283594 (current) | 2023-05-06 | cif/ Updating files of 2244235, 2244236, 2244237, 2244238 Original log message: Adding full bibliography for 2244235--2244238.cif. |
2244238.cif 2244238.hkl |
| 281866 | 2023-03-14 | cif/ hkl/ Adding structures of 2244235, 2244236, 2244237, 2244238 via cif-deposit CGI script. |
2244238.cif 2244238.hkl |
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Users of the data should acknowledge the original authors of the
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