Crystallography Open Database

Information card for entry 4030990

Preview

Coordinates	4030990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 F3 N2 O S
Calculated formula	C14 H17 F3 N2 O S
SMILES	S=C(N(C)C)CN(C(=O)C(F)(F)F)[C@H](c1ccccc1)C
Title of publication	Effects of thionation and fluorination on cis-trans isomerization in tertiary amides: an investigation of N-alkylglycine (peptoid) rotamers.
Authors of publication	Engel-Andreasen, Jens; Wich, Kathrine; Laursen, Jonas S.; Harris, Pernille; Olsen, Christian A.
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	11
Pages of publication	5415 - 5427
a	5.78072 ± 0.00013 Å
b	9.29719 ± 0.00017 Å
c	27.664 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1486.79 ± 0.05 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	6
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	0.0474
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
140158 (current)	2015-07-05	cif/ Updating files of 4030982, 4030983, 4030984, 4030985, 4030986, 4030987, 4030988, 4030989, 4030990, 4030991, 4030992, 4030993, 4030994, 4030995, 4030996 Original log message: Adding full bibliography for 4030982--4030996.cif.	4030990.cif
136814	2015-05-18	cif/ Adding structures of 4030982, 4030983, 4030984, 4030985, 4030986, 4030987, 4030988, 4030989, 4030990, 4030991, 4030992, 4030993, 4030994, 4030995, 4030996 via cif-deposit CGI script.	4030990.cif