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Information card for entry 2022403
Preview
| Coordinates | 2022403.cif |
|---|---|
| Structure factors | 2022403.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Benzyl-4-[5-(3'-methyl-2',4'-dioxospiro[fluorene-9,5'-imidazolidin]-1'-yl)pentyl]piperazine-1,4-diium dichloride 0.613-hydrate |
|---|---|
| Formula | C32 H39.23 Cl2 N4 O2.61 |
| Calculated formula | C32 H39.226 Cl2 N4 O2.613 |
| Title of publication | Crystallographic studies of piperazine derivatives of 3-methyl-5-spirofluorenehydantoin in search of structural features of P-gp inhibitors |
| Authors of publication | Żesławska, Ewa; Szymańska, Ewa; Nitek, Wojciech; Handzlik, Jadwiga |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 8 |
| a | 11.8717 ± 0.0001 Å |
| b | 33.6944 ± 0.0003 Å |
| c | 7.6888 ± 0.0001 Å |
| α | 90° |
| β | 102.259 ± 0.001° |
| γ | 90° |
| Cell volume | 3005.46 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0394 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267419 (current) | 2021-07-09 | cif/ hkl/ Adding structures of 2022400, 2022401, 2022402, 2022403 via cif-deposit CGI script. |
2022403.cif 2022403.hkl |
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Users of the data should acknowledge the original authors of the
structural data.