Crystallography Open Database

Information card for entry 1549416

Preview

Coordinates	1549416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 B F4 N
Calculated formula	C13 H18 B F4 N
SMILES	F[B](F)(F)[C@]([NH+]1CCCC1)(c1ccc(F)cc1)CC
Title of publication	Facile synthesis of α-aminoboronic acids from amines and potassium acyltrifluoroborates (KATs) <i>via</i> trifluoroborate-iminiums (TIMs).
Authors of publication	Shiro, Tomoya; Schuhmacher, Anne; Jackl, Moritz K.; Bode, Jeffrey W.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	23
Pages of publication	5191 - 5196
a	8.4831 ± 0.0001 Å
b	8.7906 ± 0.0001 Å
c	17.8568 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1331.61 ± 0.03 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	0.0315
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0813
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.1
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
228825 (current)	2019-11-17	cif/ Updating files of 1549414, 1549415, 1549416, 1549417, 1549418 Original log message: Adding full bibliography for 1549414--1549418.cif.	1549416.cif
207805	2018-05-16	cif/ Adding structures of 1549414, 1549415, 1549416, 1549417, 1549418 via cif-deposit CGI script.	1549416.cif