Crystallography Open Database

Information card for entry 4513801

Preview

Coordinates	4513801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H21 F2 N O
Calculated formula	C23 H21 F2 N O
SMILES	Fc1cc(C(=O)N[C@H](C[C@H](C)c2ccccc2)c2ccccc2)cc(F)c1
Title of publication	Perfluorinated Aryls in the Design of Chiral Brønsted Acid Catalysts: Catalysis of Enantioselective [4 + 2] Cycloadditions and Ene Reactions of Imines with Alkenes by Chiral Mono-Phosphoric Acids with Perfluoroaryls
Authors of publication	Momiyama, Norie; Okamoto, Hiroshi; Kikuchi, Jun; Korenaga, Toshinobu; Terada, Masahiro
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	1198
a	11.6562 ± 0.0003 Å
b	21.5144 ± 0.0004 Å
c	16.1302 ± 0.0003 Å
α	90°
β	102.368 ± 0.0007°
γ	90°
Cell volume	3951.19 ± 0.15 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
177382 (current)	2016-03-04	cif/ Updating files of 4513801 Original log message: Adding full bibliography for 4513801.cif.	4513801.cif
174710	2016-01-22	cif/ Adding structures of 4513801 via cif-deposit CGI script.	4513801.cif