Information card for entry 2231173

Structure parameters

• Chemical name: 2-cyano-2-{2-[5,6-dimethyl-4-(thiophen-2-yl)-1<i>H</i>-pyrazolo[3,4- <i>b</i>]pyridin-3-yl]hydrazinylidene}acetate
• Formula: C17 H16 N6 O2 S
• Calculated formula: C17 H16 N6 O2 S
• SMILES: O=C(OCC)C(=N\Nc1n[nH]c2nc(c(c(c12)c1sccc1)C)C)/C#N
• Title of publication: (<i>Z</i>)-Ethyl 2-cyano-2-{2-[5,6-dimethyl-4-(thiophen-2-yl)-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-3-yl]hydrazinylidene}acetate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Abdel-Aziz, Hatem A.; Aboul-Fadl, Tarek
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2145 - o2146
• a: 8.0672 ± 0.0005 Å
• b: 10.646 ± 0.0007 Å
• c: 20.5892 ± 0.0013 Å
• α: 90°
• β: 90.332 ± 0.001°
• γ: 90°
• Cell volume: 1768.24 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0821
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes