Crystallography Open Database

Information card for entry 7157384

Preview

Coordinates	7157384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 F3 O4 Se
Calculated formula	C26 H25 F3 O4 Se
SMILES	FC(F)(F)c1ccc([C@H]2[C@@H](OCc3c2c(OC)c(OC)c(OC)c3)C[Se]c2ccccc2)cc1.FC(F)(F)c1ccc([C@@H]2[C@H](OCc3c2c(OC)c(OC)c(OC)c3)C[Se]c2ccccc2)cc1
Title of publication	Controlling the selectivity of an intramolecular Friedel-Crafts alkylation with alkenes using selenium under mild conditions.
Authors of publication	Liao, Ming-Hong; Zhang, Meng; Hu, Dai-Hui; Zhang, Rui-Han; Zhao, Yan; Liu, Shan-Shan; Li, Yun-Xia; Xiao, Wei-Lie; Tang, E.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	21
Pages of publication	4034 - 4045
a	6.9173 ± 0.0008 Å
b	13.9163 ± 0.0016 Å
c	14.1631 ± 0.0016 Å
α	114.998 ± 0.001°
β	94.368 ± 0.001°
γ	94.251 ± 0.001°
Cell volume	1223.5 ± 0.2 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	0.1107
Residual factor for significantly intense reflections	0.0814
Weighted residual factors for significantly intense reflections	0.2602
Weighted residual factors for all reflections included in the refinement	0.2805
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
252932 (current)	2020-06-05	cif/ Updating files of 7157384, 7157385 Original log message: Adding full bibliography for 7157384--7157385.cif.	7157384.cif
249265	2020-03-11	cif/ Adding structures of 7157384, 7157385 via cif-deposit CGI script.	7157384.cif