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Information card for entry 2022401
Preview
| Coordinates | 2022401.cif |
|---|---|
| Structure factors | 2022401.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3'-Methyl-1'-{3-[4-(4-nitrophenyl)piperazin-1-yl]propyl}spiro[fluorene-9,5'-\ imidazolidine]-2',4'-dione monohydrate |
|---|---|
| Formula | C29 H31 N5 O5 |
| Calculated formula | C29 H31 N5 O5 |
| SMILES | c12ccccc1c1ccccc1C12C(=O)N(C(=O)N1CCCN1CCN(CC1)c1ccc(cc1)N(=O)=O)C.O |
| 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 | 21.7033 ± 0.0005 Å |
| b | 7.219 ± 0.0002 Å |
| c | 16.821 ± 0.0004 Å |
| α | 90° |
| β | 103.464 ± 0.002° |
| γ | 90° |
| Cell volume | 2563.02 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0685 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1286 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
2022401.cif 2022401.hkl |
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Users of the data should acknowledge the original authors of the
structural data.