Crystallography Open Database

Information card for entry 1559111

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Structure parameters

Formula	C18 H18 F3 N O2
Calculated formula	C18 H18 F3 N O2
SMILES	FC(F)(F)[C@@](C/C=C/c1ccc2ccccc2c1)(C(=O)OCC)N
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	6.2073 ± 0.0002 Å
b	7.638 ± 0.0001 Å
c	34.6279 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1641.76 ± 0.07 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
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	0.1281
Residual factor for significantly intense reflections	0.1262
Weighted residual factors for significantly intense reflections	0.3226
Weighted residual factors for all reflections included in the refinement	0.3242
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559111.cif
256512	2020-09-18	cif/ Adding structures of 1559110, 1559111, 1559112 via cif-deposit CGI script.	1559111.cif