Information card for entry 4033131

Structure parameters

• Formula: C23 H24 O5 S
• Calculated formula: C23 H24 O5 S
• SMILES: S(=O)(=O)([C@H](Cc1c(c(OC)ccc1)O)[C@H](O)c1ccccc1)c1ccc(C)cc1.S(=O)(=O)([C@@H](Cc1c(c(OC)ccc1)O)[C@@H](O)c1ccccc1)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: 17.0858 ± 0.0017 Å
• b: 7.1245 ± 0.0008 Å
• c: 16.5916 ± 0.0017 Å
• α: 90°
• β: 96.18 ± 0.002°
• γ: 90°
• Cell volume: 2007.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No