Information card for entry 7161081

Structure parameters

• Formula: C23 H22 F3 N5 O3 S2
• Calculated formula: C23 H22 F3 N5 O3 S2
• Title of publication: A Catalyst-Free Facile Synthesis of 2-(dihydropyridyl)benzothiazoles from (Benzothiazol-2-yl)acrylonitriles: A Green Route
• Authors of publication: Singh, Nikunj; Budhwan, Rajnish; Rawat, Megha; Peddinti, Rama Krishna
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2025
• a: 9.845 ± 0.004 Å
• b: 11.454 ± 0.004 Å
• c: 12.044 ± 0.004 Å
• α: 94.609 ± 0.009°
• β: 110.349 ± 0.009°
• γ: 108.894 ± 0.009°
• Cell volume: 1175.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0517
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No