Information card for entry 7244160

Structure parameters

• Formula: C15 H12 Br N3 O2 S
• Calculated formula: C15 H12 Br N3 O2 S
• SMILES: BrCc1ccc(S(=O)(=O)n2nnc(c2)c2ccccc2)cc1
• Title of publication: Cycloaddition of N-sulfonyl and N-sulfamoyl azides with alkynes in aqueous media for the selective synthesis of 1,2,3-triazoles
• Authors of publication: Prasanth, Thumpati; Chakraborti, Gargi; Mandal, Tirtha; Ravichandiran, Velayutham; Dash, Jyotirmayee
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 2
• Pages of publication: 911 - 915
• a: 4.8673 ± 0.0012 Å
• b: 11.348 ± 0.003 Å
• c: 27.751 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.8 ± 0.6 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174.29 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No