Information card for entry 7160227

Structure parameters

• Formula: C23 H20 Cl N3 O S
• Calculated formula: C23 H20 Cl N3 O S
• Title of publication: Synthesis of diarylsulphide-/diarylselenide-embedded pyrazole-fused isocoumarins and isatin/ninhydrin hydrazones <i>via</i> acid-catalyzed solvent- and temperature-controlled reactions.
• Authors of publication: Panja, Sayanwita; Dhurey, Arun; Pramanik, Animesh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 440 - 448
• a: 5.4212 ± 0.0011 Å
• b: 12.849 ± 0.003 Å
• c: 15.183 ± 0.003 Å
• α: 82.858 ± 0.008°
• β: 81.299 ± 0.008°
• γ: 87.732 ± 0.009°
• Cell volume: 1037.1 ± 0.4 ų
• Cell temperature: 175.29 K
• Ambient diffraction temperature: 175.29 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No