Crystallography Open Database

Information card for entry 4129548

Preview

Coordinates	4129548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 Br O2
Calculated formula	C11 H15 Br O2
SMILES	c1(ccc(cc1)[C@H]([C@H](CCO)C)O)Br
Title of publication	Ruthenium Catalyzed Diastereo- and Enantioselective Coupling of Propargyl Ethers with Alcohols: Siloxy-Crotylation via Hydride Shift Enabled Conversion of Alkynes to π-Allyls.
Authors of publication	Liang, Tao; Zhang, Wandi; Chen, Te-Yu; Nguyen, Khoa D.; Krische, Michael J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	40
Pages of publication	13066 - 13071
a	5.7323 ± 0.0012 Å
b	7.92 ± 0.002 Å
c	12.149 ± 0.002 Å
α	90°
β	98.524 ± 0.006°
γ	90°
Cell volume	545.5 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0487
Weighted residual factors for all reflections included in the refinement	0.0506
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
240246 (current)	2019-11-25	cif/ Adding structures of 4129548 via cif-deposit CGI script.	4129548.cif