Information card for entry 1553170

Structure parameters

• Formula: C15 H14 O3 S
• Calculated formula: C15 H14 O3 S
• SMILES: c1ccccc1/C=C/S(=O)(=O)c1ccc(cc1)OC
• Title of publication: Copper-catalyzed direct decarboxylative hydrosulfonylation of aryl propiolic acids with sulfonylhydrazides leading to vinylsulfones
• Authors of publication: Li, Siyu; Li, Xiang; Yang, Fan; Wu, Yangjie
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 9
• Pages of publication: 1076
• a: 8.503 ± 0.0006 Å
• b: 10.6762 ± 0.0005 Å
• c: 15.8607 ± 0.001 Å
• α: 76.75 ± 0.005°
• β: 81.107 ± 0.005°
• γ: 88.437 ± 0.005°
• Cell volume: 1384.6 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No