Crystallography Open Database

Information card for entry 1549449

Preview

Coordinates	1549449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H10 N4 O2
Calculated formula	C9 H10 N4 O2
SMILES	N1(C)C(=O)NC(=O)c2nc(C)c(C)nc12
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	16.136 ± 0.0004 Å
b	6.585 ± 0.0002 Å
c	10.538 ± 0.0004 Å
α	90°
β	125.15 ± 0.0013°
γ	90°
Cell volume	915.54 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0925
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for all reflections	0.1793
Weighted residual factors for significantly intense reflections	0.1464
Goodness-of-fit parameter for all reflections	1.038
Goodness-of-fit parameter for significantly intense reflections	1.079
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
207931 (current)	2018-05-23	cif/ Adding structures of 1549449 via cif-deposit CGI script.	1549449.cif