Information card for entry 4038892

Structure parameters

• Formula: C20 H19 N5 O
• Calculated formula: C20 H19 N5 O
• SMILES: O(c1ccc(c2nc([nH]n2)c2n(ccn2)CCc2ccccc2)cc1)C
• 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: 7.6546 ± 0.0006 Å
• b: 10.4869 ± 0.0007 Å
• c: 11.4484 ± 0.0008 Å
• α: 71.511 ± 0.006°
• β: 82.118 ± 0.006°
• γ: 82.695 ± 0.006°
• Cell volume: 859.9 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No