Crystallography Open Database

Information card for entry 1517420

Preview

Coordinates	1517420.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H20 Br Cl F3 N3 O4
Calculated formula	C27 H20 Br Cl F3 N3 O4
SMILES	Brc1ccc([C@]2(N=CN3[C@]2(c2c(N(Cc4ccc(OC)cc4)C3=O)ccc(Cl)c2)C(F)(F)F)C(=O)OC)cc1
Title of publication	Cinchona Alkaloid Squaramide/AgOAc Cooperatively Catalyzed Diastereo- and Enantioselective Mannich/Cyclization Cascade Reaction of Isocyanoacetates and Cyclic Trifluoromethyl Ketimines.
Authors of publication	Zhao, Mei-Xin; Bi, Hong-Lei; Jiang, Rong-Hui; Xu, Xu-Wei; Shi, Min
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	17
Pages of publication	4566
a	8.7054 ± 0.0003 Å
b	15.5955 ± 0.0005 Å
c	38.4153 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	5215.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0587
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0692
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517420.cif
123130	2014-09-06	cif/ Updating files of 1517420 Original log message: Adding full bibliography for 1517420.cif.	1517420.cif
122421	2014-08-22	cif/ Adding structures of 1517420 via cif-deposit CGI script.	1517420.cif