Information card for entry 7061228

Structure parameters

• Chemical name: 6,7,8,9-tetrafluoro-2-(perfluorophenyl)thiazolo[5,4-c]isoquinoline
• Formula: C16 H F9 N2 S
• Calculated formula: C16 H F9 N2 S
• SMILES: s1c(nc2c1ncc1c2c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• 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: 13.3364 ± 0.0018 Å
• b: 5.081 ± 0.0007 Å
• c: 21.565 ± 0.003 Å
• α: 90°
• β: 104.017 ± 0.005°
• γ: 90°
• Cell volume: 1417.8 ± 0.3 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: 0.1116
• Residual factor for significantly intense reflections: 0.0844
• Weighted residual factors for significantly intense reflections: 0.2396
• Weighted residual factors for all reflections included in the refinement: 0.2635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No