Information card for entry 7118375

Structure parameters

• Chemical name: Ethyl 2-((3S*,4S*)-6-bromo-2-oxo-3-((R*)-3-oxocycloheptyl)chroman-4-yl)acetate
• Formula: C20 H23 Br O5
• Calculated formula: C20 H23 Br O5
• SMILES: Brc1cc2[C@H]([C@@H](C(=O)Oc2cc1)[C@@H]1CCCCC(=O)C1)CC(=O)OCC.Brc1cc2[C@@H]([C@H](C(=O)Oc2cc1)[C@H]1CCCCC(=O)C1)CC(=O)OCC
• 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: 12.0177 ± 0.0012 Å
• b: 6.6196 ± 0.0006 Å
• c: 23.898 ± 0.002 Å
• α: 90°
• β: 93.302 ± 0.001°
• γ: 90°
• Cell volume: 1898 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No