Information card for entry 7151925

Structure parameters

• Common name: Triazolo-pyrazine
• Formula: C23 H25 F N4 O2 S
• Calculated formula: C23 H25 F N4 O2 S
• SMILES: S(=O)(=O)(N1Cc2n(nnc2c2ccc(F)cc2)[C@H]2[C@H]1CCCCC2)c1ccc(cc1)C.S(=O)(=O)(N1Cc2n(nnc2c2ccc(F)cc2)[C@@H]2[C@@H]1CCCCC2)c1ccc(cc1)C
• 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: 11.4682 ± 0.0011 Å
• b: 19.7219 ± 0.0018 Å
• c: 9.6293 ± 0.0009 Å
• α: 90°
• β: 103.607 ± 0.005°
• γ: 90°
• Cell volume: 2116.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No