Crystallography Open Database

Information card for entry 4129748

Preview

Coordinates	4129748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 O
Calculated formula	C17 H18 O
SMILES	[C@@H]1(c2ccccc2CCC1)c1ccc(cc1)OC
Title of publication	Cobalt-Catalyzed Enantioselective Hydrogenation of Minimally Functionalized Alkenes: Isotopic Labeling Provides Insight into the Origin of Stereoselectivity and Alkene Insertion Preferences.
Authors of publication	Friedfeld, Max R.; Shevlin, Michael; Margulieux, Grant W.; Campeau, Louis-Charles; Chirik, Paul J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	10
Pages of publication	3314 - 3324
a	5.4967 ± 0.0001 Å
b	8.2618 ± 0.0002 Å
c	28.2779 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1284.17 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
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	0.0254
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0634
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
240410 (current)	2019-11-25	cif/ Adding structures of 4129744, 4129745, 4129746, 4129747, 4129748 via cif-deposit CGI script.	4129748.cif