Information card for entry 4038891

Structure parameters

• Formula: C5 H3 Cl N4
• Calculated formula: C5 H3 Cl N4
• SMILES: n12cnnc1cncc2Cl
• 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: 6.9527 ± 0.0002 Å
• b: 6.30259 ± 0.00016 Å
• c: 7.5416 ± 0.0002 Å
• α: 90°
• β: 114.963 ± 0.004°
• γ: 90°
• Cell volume: 299.6 ± 0.017 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No