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Information card for entry 4002199
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| Coordinates | 4002199.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Bupropion chloride ethanol solvate |
|---|---|
| Chemical name | N-t-Butyl-1-(3-chlorobenzoyl)ethylammonium chloride ethanol solvate |
| Formula | C28 H44 Cl2 N2 O3 |
| Calculated formula | C15 H25 Cl2 N O2 |
| Title of publication | Conformational analysis and a crystal structure of bupropion, an antidepressant with dopamine reuptake blocking activity. |
| Authors of publication | Froimowitz, Mark P.; George, Clifford |
| Journal of publication | Journal of Chemical Information and Computer Sciences |
| Year of publication | 1998 |
| Journal volume | 38 |
| Journal issue | 3 |
| Pages of publication | 506 - 510 |
| a | 7.571 ± 0.001 Å |
| b | 9.31 ± 0.001 Å |
| c | 11.687 ± 0.001 Å |
| α | 94.58 ± 0.01° |
| β | 101.49 ± 0.01° |
| γ | 90.15 ± 0.01° |
| Cell volume | 804.54 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Diffraction radiation probe | x-ray |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178377 (current) | 2016-03-21 | cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00. |
4002199.cif |
| 135554 | 2015-05-05 | cif/ Adding structures of 4002199 via cif-deposit CGI script. |
4002199.cif |
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Users of the data should acknowledge the original authors of the
structural data.