Crystallography Open Database

Information card for entry 1540687

Preview

Coordinates	1540687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H34 Fe O4 S
Calculated formula	C41 H34 Fe O4 S
SMILES	[Fe]12345678([c]9([c]4([cH]3[cH]2[cH]19)S(c1ccc(cc1)C)=O)c1c2C3=C(CCc2c(cc1)OC)CCc1c3c2C(=O)C=C(C(=O)c2cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Enantioselective Synthesis of Four Stereoisomers of Sulfinyl Ferrocenyl Quinones with Central, Planar, and Helical Chirality.
Authors of publication	Del Hoyo, Ana M.; Urbano, Antonio; Carreño, M Carmen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	20 - 23
a	9.5101 ± 0.0002 Å
b	12.7112 ± 0.0003 Å
c	15.1706 ± 0.0003 Å
α	111.283 ± 0.001°
β	95.486 ± 0.001°
γ	107.579 ± 0.001°
Cell volume	1584.95 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0746
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1175
Weighted residual factors for all reflections included in the refinement	0.1503
Goodness-of-fit parameter for all reflections included in the refinement	1.103
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175822 (current)	2016-02-04	cif/ Updating files of 1540687 Original log message: Adding full bibliography for 1540687.cif.	1540687.cif
171454	2015-12-12	cif/ Adding structures of 1540687 via cif-deposit CGI script.	1540687.cif