Information card for entry 7059520

Structure parameters

• Formula: C15 H17 N5 O2
• Calculated formula: C15 H17 N5 O2
• SMILES: O=C1NC(=NC(=O)c2c1cccc2)/N=C(\N)N1CCCCC1
• 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
• Journal volume: 44
• Journal issue: 20
• Pages of publication: 8171 - 8175
• a: 24.9167 ± 0.0006 Å
• b: 7.5596 ± 0.0002 Å
• c: 15.5987 ± 0.0004 Å
• α: 90°
• β: 99.554 ± 0.002°
• γ: 90°
• Cell volume: 2897.42 ± 0.13 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No