Information card for entry 7061221

Structure parameters

• Chemical name: 6-chloro-2-(2,6-dichlorophenyl)thiazolo[5,4-c]isoquinoline
• Formula: C16 H7 Cl3 N2 S
• Calculated formula: C16 H7 Cl3 N2 S
• SMILES: Clc1cccc2c3nc(sc3ncc12)c1c(Cl)cccc1Cl
• 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: 7.2602 ± 0.0004 Å
• b: 15.8141 ± 0.0008 Å
• c: 13.1144 ± 0.0007 Å
• α: 90°
• β: 96.323 ± 0.002°
• γ: 90°
• Cell volume: 1496.55 ± 0.14 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: 0.0765
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No