Crystallography Open Database

Information card for entry 1545889

Preview

Coordinates	1545889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 F6 N O3 S
Calculated formula	C21 H19 F6 N O3 S
SMILES	S(=O)(=O)(N(C1=CCCC1(O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C)c1ccc(cc1)C
Title of publication	Regioselective Functionalization of Enamides at the α-Carbon via Unsymmetrical 2-Amidoallyl Cations.
Authors of publication	Saputra, Mirza A.; Dange, Nitin S.; Cleveland, Alexander H.; Malone, Joshua A.; Fronczek, Frank R.; Kartika, Rendy
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2414 - 2417
a	8.3336 ± 0.0017 Å
b	20.386 ± 0.004 Å
c	12.286 ± 0.003 Å
α	90°
β	100.225 ± 0.012°
γ	90°
Cell volume	2054.1 ± 0.8 Å³
Cell temperature	90 ± 0.5 K
Ambient diffraction temperature	90 ± 0.5 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.1307
Weighted residual factors for all reflections included in the refinement	0.1435
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
197498 (current)	2017-06-05	cif/ Updating files of 1545888, 1545889, 1545890, 1545891, 1545892 Original log message: Adding full bibliography for 1545888--1545892.cif.	1545889.cif
195828	2017-04-28	cif/ Adding structures of 1545889 via cif-deposit CGI script.	1545889.cif