Crystallography Open Database

Information card for entry 4121913

4121912 << 4121913 >> 4121914

Preview

Coordinates	4121913.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 O3
Calculated formula	C18 H18 O3
SMILES	[C@@H]1(OCCc2c1cccc2)O[C@@H]1c2c(CCO1)cccc2.[C@H]1(OCCc2c1cccc2)O[C@H]1c2c(CCO1)cccc2
Title of publication	Dehydrogenative α-Oxygenation of Ethers with an Iron Catalyst.
Authors of publication	Gonzalez-de-Castro, Angela; Robertson, Craig M.; Xiao, Jianliang
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	23
Pages of publication	8350 - 8360
a	15.852 ± 0.003 Å
b	4.277 ± 0.0008 Å
c	21.043 ± 0.004 Å
α	90°
β	103.334 ± 0.005°
γ	90°
Cell volume	1388.2 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
179021 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/19.	4121913.cif
119160	2014-07-05	cif/ Updating files of 4121911, 4121912, 4121913, 4121914 Original log message: Adding full bibliography for 4121911--4121914.cif.	4121913.cif
114919	2014-05-30	cif/ Adding structures of 4121913 via cif-deposit CGI script.	4121913.cif