Information card for entry 2022402

Structure parameters

• 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 ų
• 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