Information card for entry 2022400

Structure parameters

• Chemical name: 1-[3-(3'-Methyl-2',4'-dioxospiro[fluorene-9,5'-imidazolidin]-1'-yl)propyl]-4-phenylpiperazine-1,4-diium dichloride monohydrate
• Formula: C29 H34 Cl2 N4 O3
• Calculated formula: C29 H34 Cl2 N4 O3
• SMILES: c12ccccc1c1ccccc1C12C(=O)N(C(=O)N1CCC[NH+]1CC[NH+](CC1)c1ccccc1)C.O.[Cl-].[Cl-]
• 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: 8.9645 ± 0.0001 Å
• b: 33.8111 ± 0.0001 Å
• c: 9.2237 ± 0.0001 Å
• α: 90°
• β: 98.698 ± 0.001°
• γ: 90°
• Cell volume: 2763.55 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes