Information card for entry 7161181

Structure parameters

• Formula: C20 H15 N O4 S
• Calculated formula: C20 H15 N O4 S
• Title of publication: Nicotinic Acid-Catalyzed Synthesis of Novel Benzothiazoles and Benzimidazoles from Carbohydrate-Derived Furfurals: Structural, Computational, and Antimicrobial Studies
• Authors of publication: Naik C, Prajwal; Dutta, Saikat; B. S., Chethan; Kesthur Nataraju, Chethan Prathap; Krishnappagowda, Lokanath Neratur; Revanasiddappa, B. C.; Naveen Dsouza, Nitha
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2026
• a: 5.3983 ± 0.0012 Å
• b: 8.0437 ± 0.0017 Å
• c: 20.154 ± 0.003 Å
• α: 100.73 ± 0.02°
• β: 92.23 ± 0.02°
• γ: 96.548 ± 0.018°
• Cell volume: 852.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1673
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2589
• Weighted residual factors for all reflections included in the refinement: 0.3572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No