Crystallography Open Database

Information card for entry 7061023

Preview

Coordinates	7061023.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N3 O2
Calculated formula	C14 H14 Cl N3 O2
SMILES	Clc1ccc(C(CC(=O)O)CNc2ncccn2)cc1
Title of publication	Modified-amino acid/peptide pyrimidine analogs: synthesis, structural characterization and DFT studies of N-(pyrimidyl)gabapentine and N-(pyrimidyl)baclofen
Authors of publication	García-Raso, Angel; Terrón, Angel; Fiol, Juan J.; López-Zafra, Adela; Massanet, Bárbara; Frontera, Antonio; Barceló-Oliver, Miquel
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	47
Pages of publication	22053 - 22061
a	10.9144 ± 0.0005 Å
b	8.5835 ± 0.0004 Å
c	15.515 ± 0.0006 Å
α	90°
β	101.152 ± 0.002°
γ	90°
Cell volume	1426.06 ± 0.11 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
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	0.0524
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271861 (current)	2022-01-06	cif/ Updating files of 7061023, 7061024 Original log message: Adding full bibliography for 7061023--7061024.cif.	7061023.cif
269975	2021-10-16	cif/ Adding structures of 7061023, 7061024 via cif-deposit CGI script.	7061023.cif