Information card for entry 7041208

Structure parameters

• Chemical name: 7-Chloro-4-[2-(N'-substituted aminomethyl)-N-ferrocenylmethyl-(amino-2,2?-dimethylpropyl)]quinoline
• Formula: C26 H30 Cl Fe N3
• Calculated formula: C26 H30 Cl Fe N3
• SMILES: [Fe]12345678([c]9(CNc%10c%11ccc(Cl)cc%11ncc%10)[c]1([cH]2[cH]3[cH]49)CNCC(C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Bioisosteric ferrocenyl-containing quinolines with antiplasmodial and antitrichomonal properties.
• Authors of publication: Adams, Muneebah; Stringer, Tameryn; de Kock, Carmen; Smith, Peter J.; Land, Kirkwood M.; Liu, Nicole; Tam, Christina; Cheng, Luisa W.; Njoroge, Mathew; Chibale, Kelly; Smith, Gregory S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 19086 - 19095
• a: 8.6284 ± 0.0012 Å
• b: 10.9159 ± 0.0015 Å
• c: 26.353 ± 0.004 Å
• α: 83.68 ± 0.003°
• β: 84.639 ± 0.003°
• γ: 73.336 ± 0.003°
• Cell volume: 2358.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No