Information card for entry 7059321

Structure parameters

• Formula: C11.33 H9.33 O3.33 S0.67
• Calculated formula: C11.3333 H9.33333 O3.33333 S0.666667
• Title of publication: Metal-free annulative hydrosulfonation of propiolate esters: synthesis of 4-sulfonates of coumarins and butenolides
• Authors of publication: Fernandes, Rodney A.; Gangani, Ashvin J.; Kunkalkar, Rupesh A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 10
• Pages of publication: 3970 - 3984
• a: 9.5139 ± 0.0006 Å
• b: 11.883 ± 0.0008 Å
• c: 13.6051 ± 0.0009 Å
• α: 90°
• β: 103.3 ± 0.006°
• γ: 90°
• Cell volume: 1496.85 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No