Crystallography Open Database

Information card for entry 7158120

Preview

Coordinates	7158120.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,2,2‒Trifluoroethyl (4‒methylpyridin‒2‒yl)carbamate
Formula	C9 H9 F3 N2 O2
Calculated formula	C9 H9 F3 N2 O2
SMILES	FC(F)(F)COC(=O)Nc1nccc(c1)C
Title of publication	Catalyst-free synthesis of substituted pyridin-2-yl, quinolin-2-yl, and isoquinolin-1-yl carbamates from the corresponding hetaryl ureas and alcohols.
Authors of publication	Kasatkina, Svetlana O.; Geyl, Kirill K.; Baykov, Sergey V.; Boyarskaya, Irina A.; Boyarskiy, Vadim P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	27
Pages of publication	6059 - 6065
a	4.8119 ± 0.0002 Å
b	10.5336 ± 0.0004 Å
c	10.7314 ± 0.0004 Å
α	114.87 ± 0.004°
β	94.157 ± 0.004°
γ	90.003 ± 0.003°
Cell volume	491.92 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
268923 (current)	2021-09-06	cif/ Updating files of 7158119, 7158120, 7158121, 7158122, 7158123 Original log message: Adding full bibliography for 7158119--7158123.cif.	7158120.cif
266409	2021-06-12	cif/ Adding structures of 7158119, 7158120, 7158121, 7158122, 7158123 via cif-deposit CGI script.	7158120.cif