Crystallography Open Database

Information card for entry 7245965

Preview

Coordinates	7245965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N3 O2
Calculated formula	C9 H13 N3 O2
SMILES	OC(=O)CCCCNc1ncccn1
Title of publication	Synthesis, structural characterization and DFT study of N-(pyrimidyl)-ω-amino acids/peptide: β-alanine, γ-aminobutyric acid, 5-aminovaleric acid, 6-aminohexanoic acid and glycylglycine
Authors of publication	García-Raso, Angel; Terrón, Angel; Fiol, Juan J.; López-Zafra, Adela; Picó, Gemma; Vázquez-López, Ezequiel M.; Barceló-Oliver, Miquel; Frontera, Antonio
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	2
Pages of publication	233 - 244
a	6.9655 ± 0.0003 Å
b	9.4546 ± 0.0005 Å
c	14.4579 ± 0.0007 Å
α	90°
β	90.205 ± 0.002°
γ	90°
Cell volume	952.13 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0494
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281439 (current)	2023-03-04	cif/ Updating files of 7245964, 7245965, 7245966, 7245967, 7245968, 7245969, 7245970, 7245971 Original log message: Adding full bibliography for 7245964--7245971.cif.	7245965.cif
279746	2022-12-07	cif/ Adding structures of 7245964, 7245965, 7245966, 7245967, 7245968, 7245969, 7245970, 7245971 via cif-deposit CGI script.	7245965.cif