Information card for entry 7118373

Structure parameters

• Chemical name: Ethyl 2-((3S*,4S*)-2-oxo-3-((R*)-3-oxocyclohexyl)chroman-4-yl)acetate
• Formula: C19 H22 O5
• Calculated formula: C19 H22 O5
• SMILES: C1(=O)[C@H]([C@@H](c2ccccc2O1)CC(=O)OCC)[C@@H]1CCCC(=O)C1.C1(=O)[C@@H]([C@H](c2ccccc2O1)CC(=O)OCC)[C@H]1CCCC(=O)C1
• 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: 15.1059 ± 0.0012 Å
• b: 7.0831 ± 0.0006 Å
• c: 16.4912 ± 0.0013 Å
• α: 90°
• β: 114.08 ± 0.001°
• γ: 90°
• Cell volume: 1610.9 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No