Information card for entry 4033128

Structure parameters

• Formula: C22 H17.33 Br O4 S
• Calculated formula: C22 H17.3333 Br O4 S
• SMILES: Brc1ccccc1C1(C(=Cc2ccccc2O1)S(=O)(=O)c1ccc(C)cc1)O
• 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: 12.1792 ± 0.0012 Å
• b: 12.9193 ± 0.0013 Å
• c: 20.73 ± 0.002 Å
• α: 78.567 ± 0.002°
• β: 85.489 ± 0.002°
• γ: 69.326 ± 0.002°
• Cell volume: 2991.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No