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Information card for entry 2022402
Preview
| Coordinates | 2022402.cif |
|---|---|
| Structure factors | 2022402.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3'-Methyl-1'-{5-[4-(4-nitrophenyl)piperazin-1-yl]pentyl}spiro[fluorene-9,5'-imidazolidine]-2',4'-dione |
|---|---|
| Formula | C31 H33 N5 O4 |
| Calculated formula | C31 H33 N5 O4 |
| SMILES | c12ccccc1c1ccccc1C12C(=O)N(C(=O)N1CCCCCN1CCN(CC1)c1ccc(cc1)N(=O)=O)C |
| 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 | 8.8799 ± 0.0002 Å |
| b | 23.555 ± 0.0005 Å |
| c | 13.2498 ± 0.0003 Å |
| α | 90° |
| β | 99.072 ± 0.003° |
| γ | 90° |
| Cell volume | 2736.74 ± 0.11 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1263 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2022402.cif 2022402.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.