Crystallography Open Database

Information card for entry 7240325

Preview

Coordinates	7240325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 F3 N O5
Calculated formula	C27 H20 F3 N O5
SMILES	C(c1c(=O)oc2c(c1)ccc(c2)OC)(C(F)(F)F)(c1c[nH]c2c1c(ccc2)OCc1ccccc1)O
Title of publication	Synthesis of 1-(β-coumarinyl)-1-(β-indolyl)trifluoroethanols through regioselective Friedel‒Crafts alkylation of indoles with β-(trifluoroacetyl)coumarins catalyzed by Sc(OTf)3
Authors of publication	Shi, Lijun; Liu, Ying; Wang, Caixia; Yuan, Xinxin; Liu, Xiaobiao; Wu, Lulu; Pan, Zhenliang; Yu, Qicheng; Xu, Cuilian; Yang, Guoyu
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	24
Pages of publication	13929 - 13935
a	22.171 ± 0.001 Å
b	8.6836 ± 0.0003 Å
c	32.4701 ± 0.0014 Å
α	90°
β	111.054 ± 0.005°
γ	90°
Cell volume	5834 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2465
Residual factor for significantly intense reflections	0.2308
Weighted residual factors for significantly intense reflections	0.521
Weighted residual factors for all reflections included in the refinement	0.5449
Goodness-of-fit parameter for all reflections included in the refinement	2.354
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257966 (current)	2020-10-06	cif/ Updating files of 7240324, 7240325 Original log message: Adding full bibliography for 7240324--7240325.cif.	7240325.cif
250839	2020-04-16	cif/ Adding structures of 7240324, 7240325 via cif-deposit CGI script.	7240325.cif