Crystallography Open Database

Information card for entry 4125029

Preview

Coordinates	4125029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 O Si
Calculated formula	C17 H24 O Si
SMILES	c1(ccccc1)/C=C/[C@H](C(C#C[Si](C)(C)C)(C)C)O
Title of publication	Ruthenium-BINAP Catalyzed Alcohol C-H tert-Prenylation via 1,3-Enyne Transfer Hydrogenation: Beyond Stoichiometric Carbanions in Enantioselective Carbonyl Propargylation.
Authors of publication	Nguyen, Khoa D.; Herkommer, Daniel; Krische, Michael J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	16
Pages of publication	5238 - 5241
a	6.0162 ± 0.0003 Å
b	17.8089 ± 0.0007 Å
c	16.1195 ± 0.0005 Å
α	90°
β	94.191 ± 0.003°
γ	90°
Cell volume	1722.46 ± 0.12 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	0.0529
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.103
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182499 (current)	2016-05-04	cif/ Updating files of 4125029, 4125030 Original log message: Adding full bibliography for 4125029--4125030.cif.	4125029.cif
182149	2016-04-16	cif/ Adding structures of 4125029 via cif-deposit CGI script.	4125029.cif