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Information card for entry 2244174
Preview
| Coordinates | 2244174.cif |
|---|---|
| Structure factors | 2244174.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(3-{2-[Bis(propan-2-yl)azaniumyl]ethyl}-1<i>H</i>-indol-4-yl)oxy]-5-oxopentanoate methanol monosolvate |
|---|---|
| Formula | C22 H34 N2 O5 |
| Calculated formula | C22 H34 N2 O5 |
| SMILES | O(c1cccc2[nH]cc(c12)CC[NH+](C(C)C)C(C)C)C(=O)CCCC(=O)[O-].OC |
| Title of publication | The methanol and ethanol solvates of 4-glutarato-<i>N</i>,<i>N</i>-diisopropyltryptamine |
| Authors of publication | Naeem, Marilyn; Bauer, Barbara E.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 7.9531 ± 0.0005 Å |
| b | 13.4224 ± 0.0007 Å |
| c | 21.2015 ± 0.0011 Å |
| α | 90° |
| β | 92.484 ± 0.002° |
| γ | 90° |
| Cell volume | 2261.1 ± 0.2 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0616 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1433 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278103 (current) | 2022-09-23 | cif/ hkl/ Adding structures of 2244174, 2244175 via cif-deposit CGI script. |
2244174.cif 2244174.hkl |
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Users of the data should acknowledge the original authors of the
structural data.