Information card for entry 2022403

Structure parameters

• 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 ų
• 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