Information card for entry 7246390

Structure parameters

• Formula: C27 H24 O6
• Calculated formula: C27 H24 O6
• SMILES: COc1cc(c(cc1)/C=C1/C(=C(C(=O)O1)c1c(cccc1)OC)OCc1ccccc1)OC
• Title of publication: Collective synthesis of aspulvinone and its analogues by vinylogous aldol condensation of substituted tetronic acids with aldehydes.
• Authors of publication: Yu, Xiaotan; Gu, Xiaoxia; Zhao, Yunpeng; Wang, Fengqing; Sun, Weiguang; Qi, Changxing; Gu, Lianghu; Zhang, Yonghui
• Journal of publication: RSC advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 4859 - 4864
• a: 10.4836 ± 0.0002 Å
• b: 10.8282 ± 0.0002 Å
• c: 11.0718 ± 0.0003 Å
• α: 115.718 ± 0.002°
• β: 91.618 ± 0.002°
• γ: 101.288 ± 0.002°
• Cell volume: 1101.3 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0398
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No