Crystallography Open Database

Information card for entry 1508518

Preview

Coordinates	1508518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 Fe N2 O
Calculated formula	C23 H24 Fe N2 O
SMILES	[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CN1CC(=O)N2CCc3ccccc3C2C1)[cH]1[cH]8[cH]7[cH]6[cH]51
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	7.455 ± 0.0002 Å
b	10.3389 ± 0.0002 Å
c	13.2992 ± 0.0003 Å
α	72.296 ± 0.002°
β	81.3454 ± 0.0019°
γ	78.354 ± 0.002°
Cell volume	952.04 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0346
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0813
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508518.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508518.cif
72028	2013-01-21	cif/ Adding structures of 1508518 via cif-deposit CGI script.	1508518.cif