Information card for entry 1565838

Structure parameters

• Formula: C25 H22 O4
• Calculated formula: C25 H22 O4
• SMILES: O[C@H](C)[C@]1(OC(=O)c2c([C@]1(O)/C=C/c1ccccc1)cccc2)c1ccccc1
• Title of publication: Asymmetric synthesis of isochromanone derivatives via trapping carboxylic oxonium ylides and aldol cascade
• Authors of publication: Lang, Jiawen; Wang, Siyuan; He, Changli; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1163 - 1168
• a: 6.5263 ± 0.0001 Å
• b: 13.9032 ± 0.0003 Å
• c: 21.5712 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1957.29 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No