Information card for entry 7151926

Structure parameters

• Common name: Triazolo-pyrazine
• Formula: C18 H15 F3 N4
• Calculated formula: C18 H15 F3 N4
• SMILES: c1(c2c3CN[C@@H](Cn3nn2)c2ccccc2)ccc(cc1)C(F)(F)F
• Title of publication: A rapid and facile method for the general synthesis of 3-aryl substituted 4,5,6,7-tetrahydro[1,2,3]triazolo[1,5-a]pyrazines and their ring fused analogues.
• Authors of publication: Chowdhury, Chinmay; Mukherjee, Sanjukta; Chakraborty, Biswajit; Achari, Basudeb
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 16
• Pages of publication: 5856 - 5862
• a: 7.9258 ± 0.0004 Å
• b: 16.4316 ± 0.0008 Å
• c: 12.9933 ± 0.0006 Å
• α: 90°
• β: 105.595 ± 0.002°
• γ: 90°
• Cell volume: 1629.87 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No