Information card for entry 7161180

Structure parameters

• Formula: C28 H22 N2 O6 S2
• Calculated formula: C28 H22 N2 O6 S2
• 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: 11.151 ± 0.0004 Å
• b: 5.3509 ± 0.0003 Å
• c: 43.3193 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2584.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No