Crystallography Open Database

Information card for entry 1555062

Preview

Coordinates	1555062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H19 F3
Calculated formula	C23 H19 F3
SMILES	FC(F)(F)[C@@]1(c2ccccc2)C[C@@H](c2ccccc2)c2cc(ccc12)C.FC(F)(F)[C@]1(c2ccccc2)C[C@H](c2ccccc2)c2cc(ccc12)C
Title of publication	TfOH-promoted transformation of TMS-ethers of diarylsubstituted CF3-allyl alcohols with arenes into CF3-indanes
Authors of publication	Zerov, Aleksey V.; Bulova, Anastasia A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	18
Pages of publication	3264
a	10.7304 ± 0.0004 Å
b	18.6098 ± 0.0005 Å
c	9.9301 ± 0.0004 Å
α	90°
β	115.595 ± 0.004°
γ	90°
Cell volume	1788.36 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
238302 (current)	2019-11-24	cif/ Adding structures of 1555062, 1555063, 1555064, 1555065, 1555066, 1555067, 1555068, 1555069, 1555070, 1555071, 1555072, 1555073, 1555074, 1555075, 1555076 via cif-deposit CGI script.	1555062.cif