Information card for entry 1544532

Structure parameters

• Chemical name: 6-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazine-5-carboxamide
• Formula: C13 H12 N6 O
• Calculated formula: C13 H12 N6 O
• SMILES: O=C(N)c1nc2c(nc1N)n(nc2C)c1ccccc1
• Title of publication: 6-Amino-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazine-5-carboxamide
• Authors of publication: Kaur, Manpreet; Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161742
• a: 14.7907 ± 0.0005 Å
• b: 4.80351 ± 0.00015 Å
• c: 17.1203 ± 0.0008 Å
• α: 90°
• β: 92.067 ± 0.004°
• γ: 90°
• Cell volume: 1215.56 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes