Crystallography Open Database

Information card for entry 4514669

Preview

Coordinates	4514669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H25 Br N2 O2 S
Calculated formula	C25 H25 Br N2 O2 S
SMILES	[C@](CNS(=O)(=O)c1ccc(cc1)C)(CC)(c1ccc(cc1)Br)c1c[nH]c2ccccc12
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	9.7248 ± 0.0016 Å
b	9.7248 Å
c	48.32 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4569.7 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.1232
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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	4514669.cif
219848	2019-10-28	cif/ Adding structures of 4514669 via cif-deposit CGI script.	4514669.cif