Information card for entry 4038893

Structure parameters

• Formula: C10 H13 N5
• Calculated formula: C10 H13 N5
• SMILES: n12cnnc1c(ncc2)N1CCCCC1
• Title of publication: Tele-substitution Reactions in the Synthesis of a Promising Class of 1,2,4-Triazolo[4,3-a]pyrazine-Based Antimalarials.
• Authors of publication: Korsik, Marat; Tse, Edwin; Smith, David G.; Lewis, William; Rutledge, Peter J.; Todd, Matthew H.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.27494 ± 0.00016 Å
• b: 8.81723 ± 0.00013 Å
• c: 12.0155 ± 0.0002 Å
• α: 90°
• β: 92.8415 ± 0.0017°
• γ: 90°
• Cell volume: 981.41 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0347
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No