Information card for entry 7244667

Structure parameters

• Formula: C28 H24 O5
• Calculated formula: C28 H24 O5
• SMILES: O1/C(=C\c2ccccc2)[C@H]([C@](C1=O)(c1ccccc1)C(=O)OC(C)C)C(=O)c1ccccc1.O1C(=C\c2ccccc2)/[C@@H]([C@@](C1=O)(c1ccccc1)C(=O)OC(C)C)C(=O)c1ccccc1
• Title of publication: Organocatalyzed trifunctionalization of alkynyl 1,2-diones for the concise synthesis of acyloxy allylidene malonates and γ-alkylidenebutenolides
• Authors of publication: Chen, Li; Niu, Shengtong; Lan, Shouang; Liu, Wenjun; Yang, Shuang; Fang, Xinqiang
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 9
• Pages of publication: 3623 - 3628
• a: 20.333 ± 0.004 Å
• b: 6.4811 ± 0.0013 Å
• c: 35.365 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4660.4 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No