Crystallography Open Database

Information card for entry 4514667

Preview

Coordinates	4514667.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 Br F3 N2 O3
Calculated formula	C18 H14 Br F3 N2 O3
SMILES	Brc1cc2c(cc1)[nH]cc2[C@@](c1ccc(cc1)OC)(CN(=O)=O)C(F)(F)F
Title of publication	Enantioselective Friedel‒Crafts Alkylation Reaction of Indoles with α-Trifluoromethylated β-Nitrostyrenes Catalyzed by Chiral BINOL Metal Phosphate
Authors of publication	Ibáñez, Ignacio; Kaneko, Mio; Kamei, Yuto; Tsutsumi, Ryosuke; Yamanaka, Masahiro; Akiyama, Takahiko
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	6903
a	9.89 ± 0.003 Å
b	9.938 ± 0.003 Å
c	18.564 ± 0.005 Å
α	90°
β	101.954 ± 0.004°
γ	90°
Cell volume	1785 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.0792
Goodness-of-fit parameter for all reflections included in the refinement	0.893
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254431 (current)	2020-07-21	cif/4 Fixing Z values and formulae	4514667.cif
219846	2019-10-28	cif/ Adding structures of 4514667 via cif-deposit CGI script.	4514667.cif