Information card for entry 4033132

Structure parameters

• Formula: C21 H16 O5 S
• Calculated formula: C21 H16 O5 S
• SMILES: S(=O)(=O)([C@@H]1C(=O)c2c(O[C@H]1c1c(O)cccc1)cccc2)c1ccccc1.S(=O)(=O)([C@H]1C(=O)c2c(O[C@@H]1c1c(O)cccc1)cccc2)c1ccccc1
• 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: 8.2965 ± 0.0006 Å
• b: 10.5328 ± 0.0008 Å
• c: 10.7598 ± 0.0008 Å
• α: 97.171 ± 0.002°
• β: 100.4 ± 0.002°
• γ: 104.731 ± 0.002°
• Cell volume: 879.88 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No