Information card for entry 1508517

Structure parameters

• Formula: C23 H22 Fe N2 O2
• Calculated formula: C23 H22 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N1CC(=O)N2CCc3ccccc3C2C1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 22.584 ± 0.0005 Å
• b: 7.59176 ± 0.00018 Å
• c: 10.5047 ± 0.0003 Å
• α: 90°
• β: 92.039 ± 0.002°
• γ: 90°
• Cell volume: 1799.91 ± 0.08 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.0665
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No