Crystallography Open Database

Information card for entry 1534107

Preview

Coordinates	1534107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 F3 O2 S
Calculated formula	C20 H13 F3 O2 S
SMILES	S(CC1(OC(=O)c2c1cc1c(c2)cccc1)c1ccccc1)C(F)(F)F
Title of publication	Lewis Acid Mediated Trifluoromethylthio Lactonization/Lactamization.
Authors of publication	Xu, Chunfa; Shen, Qilong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4561 - 4563
a	7.4471 ± 0.0009 Å
b	9.4405 ± 0.0011 Å
c	12.781 ± 0.0016 Å
α	79.059 ± 0.003°
β	79.842 ± 0.003°
γ	75.136 ± 0.003°
Cell volume	844.95 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0926
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.146
Weighted residual factors for all reflections included in the refinement	0.1591
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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