Information card for entry 2240160

Structure parameters

• Chemical name: 5-(4,5-Dihydro-1<i>H</i>-imidazol-2-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazin-6-amine
• Formula: C15 H15 N7
• Calculated formula: C15 H15 N7
• SMILES: n1(nc(c2nc(c(nc12)N)C1=NCCN1)C)c1ccccc1
• Title of publication: Crystal structure of 5-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyrazin-6-amine
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; El-Emary, Talaat I.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1212 - o1213
• a: 7.9412 ± 0.0002 Å
• b: 15.7078 ± 0.0003 Å
• c: 22.3276 ± 0.0004 Å
• α: 90°
• β: 98.573 ± 0.001°
• γ: 90°
• Cell volume: 2754 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes