Crystallography Open Database

Information card for entry 7012989

Preview

Coordinates	7012989.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
179833 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/29.	7012989.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7012989.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012989.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012989.cif
7475	2011-01-17	Updating those files that were found to contain non-ASCII characters (redepositing them from sources).	7012989.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7012989.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012989.cif