Information card for entry 4033130

Structure parameters

• Formula: C22 H21 N O6 S
• Calculated formula: C22 H21 N O6 S
• SMILES: S(=O)(=O)([C@@H]([C@H](O)c1ccc(N(=O)=O)cc1)Cc1ccccc1O)c1ccc(C)cc1.S(=O)(=O)([C@H]([C@@H](O)c1ccc(N(=O)=O)cc1)Cc1ccccc1O)c1ccc(C)cc1
• Title of publication: Synthesis of 2-Aryl-3-sulfonylchromans via Knoevenagel Condensation and Reduction Protocol.
• Authors of publication: Chang, Meng-Yang; Chen, Han-Yu; Chen, Yu-Hsin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12631 - 12639
• a: 13.5515 ± 0.001 Å
• b: 7.0685 ± 0.0006 Å
• c: 20.9049 ± 0.0016 Å
• α: 90°
• β: 103.256 ± 0.004°
• γ: 90°
• Cell volume: 1949.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0412
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No