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Information card for entry 7216523
Preview
| Coordinates | 7216523.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (±)-4'-methylmethcathinone Hydrobromide |
|---|---|
| Formula | C11 H16 Br N O |
| Calculated formula | C11 H16 Br N O |
| SMILES | Cc1ccc(cc1)C(=O)C(C)[NH2+]C.[Br-] |
| Title of publication | Drug solid solutions – a method for tuning phase transformations |
| Authors of publication | Delori, Amit; Maclure, Pauline; Bhardwaj, Rajni M.; Johnston, Andrea; Florence, Alastair J.; Sutcliffe, Oliver B.; Oswald, Iain D. H. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 26 |
| Pages of publication | 5827 |
| a | 10.8355 ± 0.0019 Å |
| b | 10.203 ± 0.0017 Å |
| c | 11.5425 ± 0.0019 Å |
| α | 90° |
| β | 111.839 ± 0.008° |
| γ | 90° |
| Cell volume | 1184.5 ± 0.4 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| 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 | 0.0257 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for all reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.0446 |
| Weighted residual factors for all reflections included in the refinement | 0.0476 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7216523.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7216523.cif |
| 119399 | 2014-07-07 | cif/ Updating files of 7216513, 7216514, 7216515, 7216516, 7216517, 7216518, 7216519, 7216520, 7216521, 7216522, 7216523, 7216524, 7216525, 7216526 Original log message: Adding full bibliography for 7216513--7216526.cif. |
7216523.cif |
| 116419 | 2014-06-11 | cif/ Adding structures of 7216513, 7216514, 7216515, 7216516, 7216517, 7216518, 7216519, 7216520, 7216521, 7216522, 7216523, 7216524, 7216525, 7216526 via cif-deposit CGI script. |
7216523.cif |
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Users of the data should acknowledge the original authors of the
structural data.