Crystallography Open Database

Information card for entry 7158122

Preview

Coordinates	7158122.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Cyclohexyl (4‒methylpyridin‒2‒yl)carbamate
Formula	C13 H18 N2 O2
Calculated formula	C13 H18 N2 O2
SMILES	O(C(=O)Nc1nccc(c1)C)C1CCCCC1
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	8.3092 ± 0.0002 Å
b	12.0788 ± 0.0004 Å
c	11.8379 ± 0.0003 Å
α	90°
β	92.429 ± 0.003°
γ	90°
Cell volume	1187.05 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0465
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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.	7158122.cif
266409	2021-06-12	cif/ Adding structures of 7158119, 7158120, 7158121, 7158122, 7158123 via cif-deposit CGI script.	7158122.cif