Information card for entry 7118371

Structure parameters

• Chemical name: Ethyl 2-((3S*,4S*)-2-oxo-3-((R*)-3-oxocyclopentyl)chroman-4-yl)acetate
• Formula: C18 H20 O5
• Calculated formula: C18 H20 O5
• SMILES: C1(=O)[C@H]([C@@H](c2c(cccc2)O1)CC(=O)OCC)[C@@H]1CCC(=O)C1.C1(=O)[C@@H]([C@H](c2c(cccc2)O1)CC(=O)OCC)[C@H]1CCC(=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: 25.583 ± 0.003 Å
• b: 6.8787 ± 0.0008 Å
• c: 17.4038 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3062.7 ± 0.6 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No