Information card for entry 7244161

Structure parameters

• Formula: C11 H14 N4 O3 S
• Calculated formula: C11 H14 N4 O3 S
• SMILES: S(=O)(=O)(n1nnc(c1)c1c(OC)cccc1)N(C)C
• 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: 5.3437 ± 0.0005 Å
• b: 14.4207 ± 0.0016 Å
• c: 16.6141 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1280.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.83 K
• Number of distinct elements: 5
• 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: 0.045
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No