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Information card for entry 2023074
Preview
| Coordinates | 2023074.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 8-Benzyl-1-[(4-methylphenyl)sulfonyl]-2,7,8,9-tetrahydro-1<i>H</i>-3,6:10,13-diepoxy-1,8-benzodiazacyclopentadecine ethanol hemisolvate |
|---|---|
| Formula | C64 H62 N4 O9 S2 |
| Calculated formula | C64 H62 N4 O9 S2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 8-benzyl-1-[(4-methyl-phen-yl)sulfon-yl]-2,7,8,9-tetra-hydro-1<i>H</i>-3,6:10,13-diep-oxy-1,8-benzodi-aza-cyclo-penta-decine ethanol hemisolvate. |
| Authors of publication | Burkin, Gleb M.; Kvyatkovskaya, Elizaveta A.; Khrustalev, Victor N.; Hasanov, Khudayar I.; Sadikhova, Nurlana D.; Akkurt, Mehmet; Bhattarai, Ajaya |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | Pt 4 |
| Pages of publication | 418 - 422 |
| a | 10.7108 ± 0.0002 Å |
| b | 11.7817 ± 0.0002 Å |
| c | 12.9233 ± 0.0003 Å |
| α | 73.831 ± 0.002° |
| β | 67.667 ± 0.002° |
| γ | 67.38 ± 0.002° |
| Cell volume | 1375.62 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 all reflections | 0.0351 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0881 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291730 (current) | 2024-05-06 | cif/ Updating files of 2023074 Original log message: Adding full bibliography for 2023074.cif. |
2023074.cif |
| 290679 | 2024-03-27 | cif/ Adding structures of 2023074 via cif-deposit CGI script. |
2023074.cif |
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