Information card for entry 7161079

Structure parameters

• Formula: C21 H22 N6 O3 S2
• Calculated formula: C21 H22 N6 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: 8.725 ± 0.002 Å
• b: 9.713 ± 0.002 Å
• c: 13.679 ± 0.003 Å
• α: 98.871 ± 0.009°
• β: 93.284 ± 0.009°
• γ: 110.537 ± 0.008°
• Cell volume: 1064.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No