Information card for entry 7132853

Structure parameters

• Formula: C22 H20 O5
• Calculated formula: C22 H20 O5
• SMILES: O1C(=O)C2([C@@H]([C@H](C2)c2ccccc2)C(=O)c2ccccc2)C(=O)OC1(C)C.O1C(=O)C2([C@H]([C@@H](C2)c2ccccc2)C(=O)c2ccccc2)C(=O)OC1(C)C
• Title of publication: Ring expansion of spirocyclopropanes with stabilized sulfonium ylides: highly diastereoselective synthesis of cyclobutanes.
• Authors of publication: Nambu, Hisanori; Onuki, Yuta; Aso, Kana; Kanamori, Momoka; Tomohara, Keisuke; Tsuge, Kiyoshi; Yakura, Takayuki
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 34
• Pages of publication: 4537 - 4540
• a: 9.08906 ± 0.00016 Å
• b: 9.90544 ± 0.00018 Å
• c: 20.1477 ± 0.0004 Å
• α: 90°
• β: 92.251 ± 0.007°
• γ: 90°
• Cell volume: 1812.52 ± 0.06 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No