Crystallography Open Database

Information card for entry 7112584

Preview

Coordinates	7112584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Fe N3 O2
Calculated formula	C21 H27 Fe N3 O2
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[c]8([cH]7[cH]6[cH]12)c1cn(CCCCCCC(=O)OCC)nn1
Title of publication	Click JAHAs: conformationally restricted ferrocene-based histone deacetylase inhibitors
Authors of publication	Spencer, John; Amin, Jahangir; Boddiboyena, Ramesh; Packham, Graham; Cavell, Breeze E.; Syed Alwi, Sharifah S.; Paranal, Ronald M.; Heightman, Tom D.; Wang, Minghua; Marsden, Brian; Coxhead, Peter; Guille, Matthew; Tizzard, Graham J.; Coles, Simon J.; Bradner., James E.
Journal of publication	MedChemComm
Year of publication	2012
Journal volume	3
Journal issue	1
Pages of publication	61
a	51.309 ± 0.006 Å
b	7.2426 ± 0.001 Å
c	10.7246 ± 0.0012 Å
α	90°
β	94.098 ± 0.006°
γ	90°
Cell volume	3975.2 ± 0.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1332
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2289
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
180239 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25.	7112584.cif
111096	2014-04-20	cif/ Adding structures of 7112584 via cif-deposit CGI script.	7112584.cif