Crystallography Open Database

Information card for entry 1549448

Preview

Coordinates	1549448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H6 N4 O2
Calculated formula	C7 H6 N4 O2
SMILES	N1(C)C(=O)NC(=O)c2nccnc12
Title of publication	Study of the chelating capacity of nucleobase analogs with biological interest: XRD structural study and ab initio molecular orbital calculations on 1-methyl and 1,6,7-trimethyllumazine
Authors of publication	Acuña-Cueva, Esther R.; Faure, René; Jiménez-Pulido, Sonia B.; Moreno-Carretero, Miguel N.; Peña-Ruiz, Tomás
Journal of publication	Journal of Molecular Structure
Year of publication	2004
Journal volume	697
Journal issue	1-3
Pages of publication	65
a	4.82 ± 0.0002 Å
b	9.782 ± 0.0005 Å
c	15.323 ± 0.0009 Å
α	90°
β	93.407 ± 0.002°
γ	90°
Cell volume	721.19 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.125
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for significantly intense reflections	0.1831
Weighted residual factors for all reflections included in the refinement	0.207
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
207930 (current)	2018-05-23	cif/ Adding structures of 1549448 via cif-deposit CGI script.	1549448.cif