Crystallography Open Database

Information card for entry 1547800

Preview

Coordinates	1547800.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 Cl Fe N2
Calculated formula	C27 H23 Cl Fe N2
SMILES	[Fe]12345678([c]9([cH]7[cH]5[cH]6[cH]19)[C@@H](c1c(n[nH]c1C)c1ccc(Cl)cc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]8[cH]41
Title of publication	Activation and Substitution of 1-Ferrocenylalkylamines with Allenones: Application to Three-Component Synthesis of 4-(1-Ferrocenylalkyl)pyrazoles.
Authors of publication	Chen, Zhixiong; Han, Lu; Tian, Shi-Kai
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	21
Pages of publication	5852 - 5855
a	7.3285 ± 0.0002 Å
b	9.4849 ± 0.0002 Å
c	40.0645 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2784.89 ± 0.11 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1946
Weighted residual factors for all reflections included in the refinement	0.209
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202857 (current)	2017-11-07	cif/ Updating files of 1547800 Original log message: Adding full bibliography for 1547800.cif.	1547800.cif
202361	2017-10-27	cif/ Adding structures of 1547800 via cif-deposit CGI script.	1547800.cif