Crystallography Open Database

Information card for entry 4119999

4119998 << 4119999 >> 4120000

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Coordinates	4119999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H30 F18 Fe N11 O12 S6
Calculated formula	C46 H30 F18 Fe N11 O12 S6
Title of publication	Enantioselective Intramolecular Aldehyde α-Alkylation with Simple Olefins: Direct Access to Homo-Ene Products
Authors of publication	Robert J. Comito; Fernanda G. Finelli; David W. C. MacMillan
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9358 - 9361
a	20.352 ± 0.0005 Å
b	15.4353 ± 0.0004 Å
c	19.6446 ± 0.0004 Å
α	90°
β	104.257 ± 0.001°
γ	90°
Cell volume	5981.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0548
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	0.752
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178970 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/99.	4119999.cif
104791	2014-03-11	cif/ Adding structures of 4119999 via cif-deposit CGI script.	4119999.cif