Information card for entry 7118370

Structure parameters

• Chemical name: Ethyl 2-((2R*,3R*,3'R*,4'S*)-3-bromo-3-methyl-2',4-dioxo-[2,3'-bichroman]-4'-yl)acetate
• Formula: C23 H21 Br O6
• Calculated formula: C23 H21 Br O6
• SMILES: Br[C@@]1([C@@H]([C@@H]2C(=O)Oc3c([C@H]2CC(=O)OCC)cccc3)Oc2c(C1=O)cccc2)C.Br[C@]1([C@H]([C@H]2C(=O)Oc3c([C@@H]2CC(=O)OCC)cccc3)Oc2c(C1=O)cccc2)C
• Title of publication: Sequential Mukaiyama-Michael reaction induced by carbon acids.
• Authors of publication: Yanai, Hikaru; Kobayashi, Osamu; Takada, Kenji; Isono, Takuya; Satoh, Toshifumi; Matsumoto, Takashi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 16
• Pages of publication: 3280 - 3283
• a: 12.6704 ± 0.0012 Å
• b: 9.7676 ± 0.0009 Å
• c: 16.2166 ± 0.0016 Å
• α: 90°
• β: 97.059 ± 0.001°
• γ: 90°
• Cell volume: 1991.7 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.0411
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No