Information card for entry 1508518

Structure parameters

• Formula: C23 H24 Fe N2 O
• Calculated formula: C23 H24 Fe N2 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CN1CC(=O)N2CCc3ccccc3C2C1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Ferrocenyl derivatives of the anthelmintic praziquantel: design, synthesis, and biological evaluation.
• Authors of publication: Patra, Malay; Ingram, Katrin; Pierroz, Vanessa; Ferrari, Stefano; Spingler, Bernhard; Keiser, Jennifer; Gasser, Gilles
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2012
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 8790 - 8798
• a: 7.455 ± 0.0002 Å
• b: 10.3389 ± 0.0002 Å
• c: 13.2992 ± 0.0003 Å
• α: 72.296 ± 0.002°
• β: 81.3454 ± 0.0019°
• γ: 78.354 ± 0.002°
• Cell volume: 952.04 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No