Information card for entry 7061633

Structure parameters

• Formula: C28 H26 O5 S
• Calculated formula: C28 H26 O5 S
• SMILES: S(=O)(=O)(C1=C(c2ccccc2)C(=C(O)CCCC1)C(=O)c1ccc(OC)cc1)c1ccccc1
• Title of publication: Transition-metal-free insertion of alkynes into the C–C σ-bond of cyclic β-keto sulfones: an atom-economical way to medium-size-ring sulfonyl derivatives
• Authors of publication: Gu, Yingge; Yang, Yajie; Wang, Ye; Wang, Zongkang; Zhu, Yilin; Li, Yanzhong
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 30
• Pages of publication: 14309 - 14313
• a: 17.5906 ± 0.0008 Å
• b: 12.7342 ± 0.0007 Å
• c: 21.5096 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4818.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No