Crystallography Open Database

Information card for entry 7158123

Preview

Coordinates	7158123.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ethyl (4‒methoxyquinolin‒2‒yl)carbamate
Formula	C13 H14 N2 O3
Calculated formula	C13 H14 N2 O3
SMILES	O(C(=O)Nc1nc2ccccc2c(OC)c1)CC
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	7.9429 ± 0.0002 Å
b	12.4375 ± 0.0002 Å
c	12.8747 ± 0.0003 Å
α	87.653 ± 0.002°
β	74.488 ± 0.002°
γ	87.068 ± 0.002°
Cell volume	1223.46 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	7158123.cif
266409	2021-06-12	cif/ Adding structures of 7158119, 7158120, 7158121, 7158122, 7158123 via cif-deposit CGI script.	7158123.cif