Information card for entry 7209840

Structure parameters

• Formula: C10 H8 N2 O S2
• Calculated formula: C10 H8 N2 O S2
• SMILES: n1nsc(SC)c1C(=O)c1ccccc1
• Title of publication: Eco-efficient, regioselective and rapid access to 4,5-disubstituted 1,2,3-thiadiazoles via [3 + 2] cycloaddition of α-enolicdithioesters with tosyl azide under solvent-free conditions
• Authors of publication: Singh, Maya Shankar; Nagaraju, Anugula; Verma, Girijesh Kumar; Shukla, Gaurav; Verma, Rajiv Kumar; Srivastava, Abhijeet; Raghuvanshi, Keshav
• Journal of publication: Green Chemistry
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 954
• a: 7.4617 ± 0.0015 Å
• b: 7.5189 ± 0.0018 Å
• c: 9.84 ± 0.002 Å
• α: 109.76 ± 0.02°
• β: 90.103 ± 0.017°
• γ: 90.706 ± 0.018°
• Cell volume: 519.5 ± 0.2 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: 0.0637
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No