Crystallography Open Database

Information card for entry 1553584

Preview

Coordinates	1553584.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Br2 F3
Calculated formula	C16 H11 Br2 F3
SMILES	BrC(=C(Br)\C(C(F)(F)F)c1ccccc1)\c1ccccc1
Title of publication	Brominated CF3-allyl alcohols as multicentered electrophiles in TfOH promoted reactions with arenes
Authors of publication	Kazakova, Anna N.; Iakovenko, Roman O.; Boyarskaya, Irina A.; Ivanov, Alexander Yu.; Avdontceva, Margarita S.; Zolotarev, Andrei A.; Panikorovsky, Taras L.; Starova, Galina L.; Nenajdenko, Valentine G.; Vasilyev, Aleksander V.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	2
Pages of publication	255
a	7.1399 ± 0.0002 Å
b	9.7404 ± 0.0003 Å
c	22.8361 ± 0.0006 Å
α	97.673 ± 0.002°
β	97.146 ± 0.002°
γ	106.455 ± 0.003°
Cell volume	1487.32 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1553584.cif
235169	2019-11-23	cif/ Adding structures of 1553580, 1553581, 1553582, 1553583, 1553584, 1553585, 1553586 via cif-deposit CGI script.	1553584.cif