Information card for entry 7209841

Structure parameters

• Common name: C11H10N2O2S2
• Formula: C11 H10 N2 O2 S2
• Calculated formula: C11 H10 N2 O2 S2
• SMILES: S(c1snnc1C(=O)c1ccc(OC)cc1)C
• 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: 8.0015 ± 0.0006 Å
• b: 8.1903 ± 0.0006 Å
• c: 9.1812 ± 0.0006 Å
• α: 85.565 ± 0.005°
• β: 75.327 ± 0.006°
• γ: 86.509 ± 0.006°
• Cell volume: 579.79 ± 0.07 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: 0.0678
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No