Information card for entry 7012990

Structure parameters

• Common name: N-(7-chloro-quinolin-4-yl)-N'-(2-dimethylaminomethylferrocen-1-ylmethyl) -ethane-1,2-diamine
• Chemical name: N-(7-chloro-quinolin-4-yl)-N'-(2-dimethylaminomethylferrocen-1-ylmethyl) -ethane-1,2-diamine
• Formula: C25 H29 Cl Fe N4
• Calculated formula: C25 H29 Cl Fe N4
• SMILES: [Fe]12345678([c]9([cH]3[cH]7[cH]4[c]19CNCCNc1c3ccc(Cl)cc3ncc1)CN(C)C)[cH]1[cH]6[cH]8[cH]2[cH]51
• Title of publication: Synthesis and antiplasmodial activity in vitro of new ferrocene?chloroquine analoguesElectronic supplementary information (ESI) available: NMR scale synthesis of 7a and 1H NMR spectrum of 12. See http://www.rsc.org/suppdata/dt/b3/b303335j/
• Authors of publication: Beagley, Paul; Blackie, Margaret A. L.; Chibale, Kelly; Clarkson, Cailean; Meijboom, Reinout; Moss, John R.; Smith, Peter J.; Su, Hong
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 3046
• a: 10.7012 ± 0.0003 Å
• b: 16.2573 ± 0.0004 Å
• c: 13.7853 ± 0.0003 Å
• α: 90°
• β: 92.727 ± 0.001°
• γ: 90°
• Cell volume: 2395.55 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0546
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No