Information card for entry 1555027

Structure parameters

• Formula: C28 H22 O3 S
• Calculated formula: C28 H22 O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)C1=CC(c2ccccc2)(c2ccccc2)Oc2c1cccc2
• Title of publication: TFA-promoted sulfonation/cascade cyclization of 2-propynolphenols with sodium sulfinates to 4-sulfonyl 2H-chromenes under metal-free conditions
• Authors of publication: Yang, Tao; Kou, Peihao; Jin, Fengyan; Song, Xian-Rong; Bai, Jiang; Ding, Haixin; Xiao, Qiang; Liang, Yong-Min
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3162
• a: 10.465 ± 0.002 Å
• b: 9.797 ± 0.002 Å
• c: 22.032 ± 0.005 Å
• α: 90°
• β: 95.834 ± 0.003°
• γ: 90°
• Cell volume: 2247.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No