Crystallography Open Database

Information card for entry 1529878

Preview

Coordinates	1529878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 F3 O3 S
Calculated formula	C16 H15 F3 O3 S
SMILES	S(C1=C2C(COC1=O)C(c1cc(OC)ccc21)(C)C)C(F)(F)F
Title of publication	AgSCF3-Mediated Trifluoromethylthiolation/Radical Cascade Cyclization of 1,6-Enynes.
Authors of publication	Qiu, Yi-Feng; Zhu, Xin-Yu; Li, Ying-Xiu; He, Yu-Tao; Yang, Fang; Wang, Jia; Hua, Hui-Liang; Zheng, Lan; Wang, Li-Chen; Liu, Xue-Yuan; Liang, Yong-Min
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	15
Pages of publication	3694 - 3697
a	9.9242 ± 0.0004 Å
b	15.9342 ± 0.0006 Å
c	10.0614 ± 0.0004 Å
α	90°
β	106.109 ± 0.004°
γ	90°
Cell volume	1528.58 ± 0.11 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0433
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation probe	x-ray
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
154529 (current)	2015-09-05	cif/ Adding structures of 1529878 via cif-deposit CGI script.	1529878.cif