Crystallography Open Database

Information card for entry 4125622

Preview

Coordinates	4125622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 O
Calculated formula	C16 H16 O
SMILES	O1Cc2c(cccc2)c2c(CCC1)cccc2
Title of publication	Au-Catalyzed Biaryl Coupling To Generate 5- to 9-Membered Rings: Turnover-Limiting Reductive Elimination versus π-Complexation.
Authors of publication	Corrie, Tom J. A.; Ball, Liam T.; Russell, Christopher A.; Lloyd-Jones, Guy C
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	1
Pages of publication	245 - 254
a	13.92506 ± 0.00015 Å
b	7.62053 ± 0.00008 Å
c	22.4351 ± 0.0002 Å
α	90°
β	90.4854 ± 0.0009°
γ	90°
Cell volume	2380.65 ± 0.04 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0932
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
193025 (current)	2017-03-04	cif/ Adding structures of 4125622 via cif-deposit CGI script.	4125622.cif