Information card for entry 7061224

Structure parameters

• Chemical name: 2-(2-fluoro-6-(trifluoromethyl)phenyl)-6-(trifluoromethyl)thiazolo[5,4-c]isoquinoline
• Formula: C36 H14 F14 N4 S2
• Calculated formula: C36 H14 F14 N4 S2
• Title of publication: Straightforward synthesis of thiazolo[5,4-c]isoquinolines from dithiooxamide and 2-halobenzaldehydes
• Authors of publication: Costa, Letícia D.; Guieu, Samuel; Faustino, Maria do Amparo F.; Tomé, Augusto C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 8
• Pages of publication: 3602 - 3615
• a: 8.139 ± 0.002 Å
• b: 37.12 ± 0.006 Å
• c: 10.902 ± 0.002 Å
• α: 90°
• β: 95.83 ± 0.02°
• γ: 90°
• Cell volume: 3276.7 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1641
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No