Information card for entry 7231773

Structure parameters

• Chemical name: Triethylammonium 3-[(4-hydroxy-2,2-dioxido-1,2-benzoxathiin-3-yl)methylphenyl]-1,2-benzoxathiin-4-olate 2,2-dioxide
• Formula: C29 H31 N O8 S2
• Calculated formula: C29 H31 N O8 S2
• Title of publication: 1,2-Benzoxathiin-4(3H)-one 2,2-dioxide ‒ new enol nucleophile in three-component interaction with benzaldehydes and active methylene nitriles
• Authors of publication: Grygoriv, Galyna V.; Lega, Dmitry A.; Chernykh, Valentin P.; Zaprutko, Lucjusz; Gzella, Andrzej K.; Pawełczyk, Anna; Shemchuk, Leonid A.
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 65
• Pages of publication: 37295
• a: 9.7287 ± 0.0003 Å
• b: 16.2803 ± 0.0005 Å
• c: 18.0736 ± 0.0005 Å
• α: 90°
• β: 97.594 ± 0.003°
• γ: 90°
• Cell volume: 2837.5 ± 0.15 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No