Crystallography Open Database

Information card for entry 1553583

Preview

Coordinates	1553583.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br2 F3
Calculated formula	C18 H15 Br2 F3
SMILES	Br/C(=C(\Br)C(C(F)(F)F)c1c(C)cc(cc1)C)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	16.4974 ± 0.0002 Å
b	6.84171 ± 0.0001 Å
c	28.6498 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3233.72 ± 0.07 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235169 (current)	2019-11-23	cif/ Adding structures of 1553580, 1553581, 1553582, 1553583, 1553584, 1553585, 1553586 via cif-deposit CGI script.	1553583.cif