Crystallography Open Database

Information card for entry 7126494

Preview

Coordinates	7126494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24.04 F3 O6 S
Calculated formula	C19 H23.268 F3 O6 S
Title of publication	Macrocyclization of 3-triflyloxybenzynes with tetrahydrofuran via an anionic thia-Fries rearrangement.
Authors of publication	Cheng, Ruixiang; Xiong, Wenfang; Qi, Chaorong; Wang, Lu; Ren, Yanwei; Jiang, Huanfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	48
Pages of publication	6495 - 6498
a	9.3575 ± 0.0006 Å
b	10.2713 ± 0.0006 Å
c	11.5278 ± 0.0007 Å
α	94.471 ± 0.005°
β	104.322 ± 0.006°
γ	108.484 ± 0.006°
Cell volume	1003.31 ± 0.12 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 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	0.1417
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.3224
Weighted residual factors for all reflections included in the refinement	0.338
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253814 (current)	2020-07-06	cif/ Updating files of 7126494 Original log message: Adding full bibliography for 7126494.cif.	7126494.cif
251512	2020-05-05	cif/ Adding structures of 7126494 via cif-deposit CGI script.	7126494.cif