Crystallography Open Database

Information card for entry 7245967

Preview

Coordinates	7245967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 N3 O2
Calculated formula	C10 H15 N3 O2
SMILES	OC(=O)CCCCCNc1ncccn1
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	6.7614 ± 0.0003 Å
b	17.1948 ± 0.0007 Å
c	9.2263 ± 0.0004 Å
α	90°
β	102.643 ± 0.002°
γ	90°
Cell volume	1046.65 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1001
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	7245967.cif
279746	2022-12-07	cif/ Adding structures of 7245964, 7245965, 7245966, 7245967, 7245968, 7245969, 7245970, 7245971 via cif-deposit CGI script.	7245967.cif