Crystallography Open Database

Information card for entry 7125726

Preview

Coordinates	7125726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Br F3 N2 O2
Calculated formula	C14 H14 Br F3 N2 O2
Title of publication	N-Protecting group tuning of the enantioselectivity in Strecker reactions of trifluoromethyl ketimines to synthesize quaternary α-trifluoromethyl amino nitriles by ion pair catalysis.
Authors of publication	Du, Mengyuan; Yu, Longhui; Du, Ting; Li, Zhaokun; Luo, Yueyang; Meng, Xiangyu; Tian, Zhengtao; Zheng, Changwu; Cao, Weiguo; Zhao, Gang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	10
Pages of publication	1581 - 1584
a	9.2263 ± 0.0004 Å
b	15.7424 ± 0.0007 Å
c	11.8768 ± 0.0006 Å
α	90°
β	108.325 ± 0.002°
γ	90°
Cell volume	1637.56 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0753
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
248796 (current)	2020-03-05	cif/ Updating files of 7125726 Original log message: Adding full bibliography for 7125726.cif.	7125726.cif
246452	2020-01-03	cif/ Adding structures of 7125726 via cif-deposit CGI script.	7125726.cif