Information card for entry 7059519

Structure parameters

• Formula: C12 H13 N5 O2
• Calculated formula: C12 H13 N5 O2
• Title of publication: Synthesis and Characterization of new Heterocycles related to Aryl[e][1,3]diazepinediones. Rearrangement to 2,4-Diamino-1,3,5-triazine Derivatives.
• Authors of publication: Bardovskyi, Rostyslav; Grytsai, Oleksandr; RONCO, Cyril; Benhida, Rachid
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• a: 4.8608 ± 0.0001 Å
• b: 24.6111 ± 0.0003 Å
• c: 10.3984 ± 0.0002 Å
• α: 90°
• β: 101.728 ± 0.001°
• γ: 90°
• Cell volume: 1217.99 ± 0.04 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No