Information card for entry 1549448

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 ų
• 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 Fobs: No