Crystallography Open Database

Information card for entry 1553581

Preview

Coordinates	1553581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Br F3 O
Calculated formula	C20 H20 Br F3 O
SMILES	Br[C@@H]1[C@@H](c2ccc(OC)cc2)c2c(c(cc(c2C)C)C)[C@H]1C(F)(F)F.Br[C@H]1[C@H](c2ccc(OC)cc2)c2c(c(cc(c2C)C)C)[C@@H]1C(F)(F)F
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	7.8481 ± 0.0005 Å
b	10.5581 ± 0.0007 Å
c	12.2042 ± 0.001 Å
α	75.472 ± 0.006°
β	72.741 ± 0.006°
γ	72.301 ± 0.006°
Cell volume	905.55 ± 0.12 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	0.0414
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1098
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
235169 (current)	2019-11-23	cif/ Adding structures of 1553580, 1553581, 1553582, 1553583, 1553584, 1553585, 1553586 via cif-deposit CGI script.	1553581.cif