Information card for entry 7222404

Structure parameters

• Formula: C15 H9 N S2
• Calculated formula: C15 H9 N S2
• SMILES: s1c2c(nc1c1csc3c1cccc3)cccc2
• Title of publication: An Efficient Desulfitative C-C Cross Coupling of Fused Thiazolidine-2-thione with Boronic Acids and Boronic Acid Pinacol esters: Formation of Fused Thiazoles
• Authors of publication: Rajaguru, Kandasamy; Mariappan, Arumugam; Manjusri, Ramachandran; Muthusubramanian, Shanmugam; Bhuvanesh, Nattamai
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 25.831 ± 0.003 Å
• b: 11.8166 ± 0.0011 Å
• c: 3.9035 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1191.5 ± 0.2 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No