Information card for entry 1547271

Structure parameters

• Formula: C20 H19 Br N4 S
• Calculated formula: C20 H19 Br N4 S
• SMILES: C(CCn1c(nc(c2cc3c(cccc3)[nH]2)n1)SCc1ccccc1)Br
• Title of publication: Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with dihaloalkanes
• Authors of publication: Ahmed T. A. Boraei; El Sayed H. El Ashry; Axel Duerkop
• Journal of publication: Chemistry Central Journal
• Year of publication: 2016
• Journal volume: 10
• Pages of publication: 22
• a: 9.13384 ± 0.00013 Å
• b: 21.768 ± 0.0003 Å
• c: 9.47711 ± 0.00013 Å
• α: 90°
• β: 93.8246 ± 0.0013°
• γ: 90°
• Cell volume: 1880.09 ± 0.05 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No