Information card for entry 7012989

Structure parameters

• Common name: 7-chloroquinolin-4-yl)-N'-(1'-dimethylaminomethylferrocen-1- ylmethyl)-amine
• Chemical name: 7-chloroquinolin-4-yl)-N'-(1'-dimethylaminomethylferrocen-1-ylmethyl)-amine
• Formula: C23 H26 Cl Fe N3 O
• Calculated formula: C23 H26 Cl Fe N3 O
• SMILES: [Fe]12345678([c]9([cH]4[cH]8[cH]5[cH]79)CN(C)C)[cH]4[c]2([cH]3[cH]1[cH]64)CNc1c2ccc(Cl)cc2ncc1.O
• 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: 26.3704 ± 0.0002 Å
• b: 9.2289 ± 0.0003 Å
• c: 21.7319 ± 0.0004 Å
• α: 90°
• β: 127.221 ± 0.001°
• γ: 90°
• Cell volume: 4211.59 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No