Crystallography Open Database

Information card for entry 4088952

Preview

Coordinates	4088952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 Fe N2 O2
Calculated formula	C27 H28 Fe N2 O2
SMILES	[Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]8(N(C(=O)C2C(=O)c3ccccc3N(C=2)C2CCCCC2)C)[cH]7[cH]6[cH]51
Title of publication	Synthesis of Bioorganometallic Nanomolar-Potent CB2Agonists Containing a Ferrocene Unit
Authors of publication	Sansook, Supojjanee; Tuo, Wei; Lemaire, Lucas; Tourteau, Aurélien; Barczyk, Amélie; Dezitter, Xavier; Klupsch, Frédérique; Leleu-Chavain, Natascha; Tizzard, Graham J.; Coles, Simon J.; Millet, Régis; Spencer, John
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3361
a	12.6473 ± 0.0009 Å
b	8.816 ± 0.0005 Å
c	19.3728 ± 0.0014 Å
α	90°
β	96.279 ± 0.002°
γ	90°
Cell volume	2147.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0798
Weighted residual factors for all reflections included in the refinement	0.0855
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237897 (current)	2019-11-24	cif/ Adding structures of 4088949, 4088950, 4088951, 4088952 via cif-deposit CGI script.	4088952.cif