Information card for entry 7244664

Structure parameters

• Formula: C29 H24 O5
• Calculated formula: C29 H24 O5
• SMILES: O(C(=C(C(=O)/C=C/c1ccccc1)\C(=O)OCC)\C=C\c1ccccc1)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: 9.1359 ± 0.0003 Å
• b: 10.8744 ± 0.0003 Å
• c: 12.1839 ± 0.0002 Å
• α: 83.076 ± 0.002°
• β: 88.393 ± 0.002°
• γ: 84.055 ± 0.002°
• Cell volume: 1195 ± 0.06 ų
• Cell temperature: 149.98 ± 0.1 K
• Ambient diffraction temperature: 149.98 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1428
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0271
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No