Crystallography Open Database

Information card for entry 1508517

Preview

Coordinates	1508517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 Fe N2 O2
Calculated formula	C23 H22 Fe N2 O2
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)N1CC(=O)N2CCc3ccccc3C2C1)[cH]1[cH]5[cH]6[cH]7[cH]81
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	22.584 ± 0.0005 Å
b	7.59176 ± 0.00018 Å
c	10.5047 ± 0.0003 Å
α	90°
β	92.039 ± 0.002°
γ	90°
Cell volume	1799.91 ± 0.08 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0665
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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.	1508517.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508517.cif
72027	2013-01-21	cif/ Adding structures of 1508517 via cif-deposit CGI script.	1508517.cif