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Information card for entry 2312301
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| Coordinates | 2312301.cif |
|---|---|
| Structure factors | 2312301.hkl |
| Original IUCr paper | HTML |
| Common name | Dopamine benzoate |
|---|---|
| Chemical name | 2-(3,4-Dihydroxyphenyl)ethan-1-aminium benzoate |
| Formula | C15 H17 N O4 |
| Calculated formula | C15 H17 N O4 |
| Title of publication | A structural comparison of salt forms of dopamine with the structures of other phenylethylamines. |
| Authors of publication | Kennedy, Alan R.; Cruickshank, Laura; Maher, Pamela; McKinnon, Zoe |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | 10 |
| a | 11.7637 ± 0.0006 Å |
| b | 11.746 ± 0.0005 Å |
| c | 10.3316 ± 0.0005 Å |
| α | 90° |
| β | 111.384 ± 0.006° |
| γ | 90° |
| Cell volume | 1329.31 ± 0.12 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0766 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1705 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286395 (current) | 2023-09-19 | cif/ hkl/ Adding structures of 2312301, 2312302, 2312303, 2312304 via cif-deposit CGI script. |
2312301.cif 2312301.hkl |
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Users of the data should acknowledge the original authors of the
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