Information card for entry 1549449

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 ų
• 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 Fobs: No