Crystallography Open Database

Information card for entry 4125030

Preview

Coordinates	4125030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24 O2 Si
Calculated formula	C16 H24 O2 Si
SMILES	c1(ccc(cc1)OC)[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	6.0238 ± 0.0003 Å
b	8.4261 ± 0.0005 Å
c	32.0021 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1624.34 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0237
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0618
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	4125030.cif
182150	2016-04-16	cif/ Adding structures of 4125030 via cif-deposit CGI script.	4125030.cif