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Information card for entry 2022455
Preview
| Coordinates | 2022455.cif |
|---|---|
| Structure factors | 2022455.hkl |
| Original IUCr paper | HTML |
| Common name | 5-Bromotryptammonium chloride |
|---|---|
| Chemical name | 2-(5-Bromo-1<i>H</i>-indol-3-yl)ethan-1-aminium chloride |
| Formula | C10 H12 Br Cl N2 |
| Calculated formula | C10 H12 Br Cl N2 |
| SMILES | Brc1ccc2[nH]cc(c2c1)CC[NH3+].[Cl-] |
| Title of publication | The crystalline forms of nine hydrochloride salts of substituted tryptamines |
| Authors of publication | Pham, Duyen N. K.; Belanger, Zachary S.; Chadeayne, Andrew R.; Golen, James A.; Manke, David R. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 10 |
| a | 8.6153 ± 0.0006 Å |
| b | 9.3766 ± 0.0005 Å |
| c | 29.173 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2356.7 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297.15 K |
| Number of distinct elements | 5 |
| 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 | 0.0622 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 269100 (current) | 2021-09-11 | cif/ hkl/ Adding structures of 2022452, 2022453, 2022454, 2022455, 2022456, 2022457, 2022458, 2022459, 2022460 via cif-deposit CGI script. |
2022455.cif 2022455.hkl |
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Users of the data should acknowledge the original authors of the
structural data.