Crystallography Open Database

Information card for entry 7242218

Preview

Coordinates	7242218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 Cl F3 N O2
Calculated formula	C10 H11 Cl F3 N O2
SMILES	[Cl-].FC(F)(F)c1ccc(cc1)C(=O)C([NH2+]O)C
Title of publication	A modular, low footprint and scalable flow platform for the expedient α-aminohydroxylation of enolizable ketones
Authors of publication	Kassin, Victor-Emmanuel H.; Morodo, Romain; Toupy, Thomas; Jacquemin, Isaline; Van Hecke, Kristof; Robiette, Raphaël; Monbaliu, Jean-Christophe M.
Journal of publication	Green Chemistry
Year of publication	2021
Journal volume	23
Journal issue	6
Pages of publication	2336 - 2351
a	5.6416 ± 0.0002 Å
b	5.8788 ± 0.0002 Å
c	18.0049 ± 0.0008 Å
α	95.374 ± 0.003°
β	95.693 ± 0.004°
γ	96.475 ± 0.003°
Cell volume	587.08 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0724
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.1917
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
263797 (current)	2021-04-05	cif/ Updating files of 7242218, 7242219, 7242220, 7242221, 7242222, 7242223, 7242224 Original log message: Adding full bibliography for 7242218--7242224.cif.	7242218.cif
261367	2021-02-02	cif/ Adding structures of 7242218, 7242219, 7242220, 7242221, 7242222, 7242223, 7242224 via cif-deposit CGI script.	7242218.cif