Information card for entry 7244665

Structure parameters

• Formula: C23 H20 O6
• Calculated formula: C23 H20 O6
• SMILES: O=C(c1ccc(OC)cc1)C1=C(C(=O)O/C1=C\c1ccccc1)C(=O)OC(C)C
• 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: 12.0593 ± 0.0007 Å
• b: 16.1161 ± 0.001 Å
• c: 20.7106 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4025.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.1843
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.3414 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No