Information card for entry 2022401

Structure parameters

• 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 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/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