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Information card for entry 2312588
Preview
| Coordinates | 2312588.cif |
|---|---|
| Structure factors | 2312588.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,2,4-Trimethyl-8,9-bis(4-methylbenzenesulfonamido)-2,3-dihydro-5<i>H</i>-1,5-benzodiazepin-1-ium chloride 0.3-hydrate |
|---|---|
| Formula | C26 H31.6 Cl N4 O4.3 S2 |
| Calculated formula | C26 H31.6 Cl N4 O4.3 S2 |
| Title of publication | Crystal structures of two unexpected products of vicinal diamines left to crystallize in acetone. |
| Authors of publication | Dival, Bruno; Pitinato, Leonardo; Develly, Letícia; Oliveira, Willian X. C. |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 9 |
| a | 12.0993 ± 0.0002 Å |
| b | 13.4307 ± 0.0002 Å |
| c | 17.3586 ± 0.0003 Å |
| α | 90° |
| β | 103.667 ± 0.002° |
| γ | 90° |
| Cell volume | 2740.94 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0488 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.1146 |
| Weighted residual factors for all reflections included in the refinement | 0.1212 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 294212 (current) | 2024-08-24 | cif/ hkl/ Adding structures of 2312587, 2312588 via cif-deposit CGI script. |
2312588.cif 2312588.hkl |
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Users of the data should acknowledge the original authors of the
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