Crystallography Open Database

Information card for entry 7126003

Preview

Coordinates	7126003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H18 F3 N O2
Calculated formula	C18 H18 F3 N O2
SMILES	FC(F)(F)[C@](N)(C(=O)OCC)[C@H](c1cc2c(cc1)cccc2)C=C
Title of publication	Asymmetric synthesis of quaternary α-trifluoromethyl α-amino acids by Ir-catalyzed allylation followed by kinetic resolution.
Authors of publication	Sun, Xi-Shang; Ou-Yang, Qiu; Xu, Shi-Ming; Wang, Xing-Heng; Tao, Hai-Yan; Chung, Lung Wa; Wang, Chun-Jiang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	22
Pages of publication	3333 - 3336
a	5.7902 ± 0.0001 Å
b	8.6739 ± 0.0001 Å
c	32.4787 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1631.2 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 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	0.0295
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
250158 (current)	2020-04-05	cif/ Updating files of 7126002, 7126003 Original log message: Adding full bibliography for 7126002--7126003.cif.	7126003.cif
248143	2020-02-14	cif/ Adding structures of 7126002, 7126003 via cif-deposit CGI script.	7126003.cif