Crystallography Open Database

Information card for entry 1529876

Preview

Coordinates	1529876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 F3 O7 S
Calculated formula	C23 H27 F3 O7 S
SMILES	S(C1=C2C(CC(C1)(C(=O)OC)C(=O)OC)C(c1c2cc(OC)c(OC)c1OC)(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	9.578 ± 0.002 Å
b	10.805 ± 0.003 Å
c	12.575 ± 0.002 Å
α	102.754 ± 0.018°
β	97.366 ± 0.015°
γ	93.699 ± 0.019°
Cell volume	1253 ± 0.5 Å³
Cell temperature	293.18 ± 0.1 K
Ambient diffraction temperature	293.18 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1711
Residual factor for significantly intense reflections	0.0766
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.2088
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
154527 (current)	2015-09-05	cif/ Adding structures of 1529876 via cif-deposit CGI script.	1529876.cif