Crystallography Open Database

Information card for entry 4129781

Preview

Coordinates	4129781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 O3
Calculated formula	C21 H22 O3
SMILES	C1(=O)CCCC1/C(=C/c1ccc(cc1)OC)c1ccc(cc1)OC
Title of publication	Bifunctional Ligand-Assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies.
Authors of publication	Mo, Fanyang; Lim, Hee Nam; Dong, Guangbin
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	49
Pages of publication	15518 - 15527
a	8.2732 ± 0.0005 Å
b	9.8942 ± 0.0005 Å
c	11.5115 ± 0.0006 Å
α	113.601 ± 0.003°
β	93.988 ± 0.004°
γ	95.806 ± 0.004°
Cell volume	852.76 ± 0.08 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0635
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
240435 (current)	2019-11-25	cif/ Adding structures of 4129781 via cif-deposit CGI script.	4129781.cif