Information card for entry 2244144

Structure parameters

• Chemical name: 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide
• Formula: C9 H11 N5 O2
• Calculated formula: C9 H11 N5 O2
• SMILES: O=C(N/N=C(/c1nccnc1)C)/C(=N/O)C
• Title of publication: Crystal structure, Hirshfeld surface analysis and geometry optimization of 2-hydroxyimino-<i>N</i>-[1-(pyrazin-2-yl)ethylidene]propanohydrazide
• Authors of publication: Plutenko, Maksym O.; Shishkina, Svitlana V.; Shishkin, Oleg V.; Potaskalov, Vadim A.; Kalibabchuk, Valentina A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 9
• a: 24.367 ± 0.002 Å
• b: 4.3979 ± 0.0005 Å
• c: 10.1424 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1086.9 ± 0.18 ų
• Cell temperature: 293.15 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes