Crystallography Open Database

Information card for entry 1559110

Preview

Coordinates	1559110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 F3 N2 O3
Calculated formula	C14 H13 F3 N2 O3
SMILES	FC(F)(F)C(/N=C\1c2c(N(C1=O)C)cccc2)C(=O)OCC
Title of publication	Catalytic Asymmetric Synthesis of Quaternary Trifluoromethyl α- to ϵ-Amino Acid Derivatives via Umpolung Allylation/2-aza-Cope Rearrangement
Authors of publication	Sun, Xi-Shang; Wang, Xing-Heng; Tao, Hai-Yan; Wei, Liang; Wang, Chun-Jiang
Journal of publication	Chemical Science
Year of publication	2020
a	7.3618 ± 0.0001 Å
b	14.3967 ± 0.0004 Å
c	14.8046 ± 0.0003 Å
α	64.933 ± 0.002°
β	83.768 ± 0.002°
γ	83.692 ± 0.002°
Cell volume	1409.33 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0327
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1559110.cif
256512	2020-09-18	cif/ Adding structures of 1559110, 1559111, 1559112 via cif-deposit CGI script.	1559110.cif