Information card for entry 2022590

Structure parameters

• Common name: α-Asaronol, (<i>E</i>)-3'-hydroxyasarone
• Chemical name: (<i>E</i>)-3-(2,4,5-Trimethoxyphenyl)prop-2-en-1-ol
• Formula: C12 H16 O4
• Calculated formula: C12 H16 O4
• SMILES: O(c1c(OC)cc(OC)c(c1)/C=C/CO)C
• Title of publication: Synthesis, crystal structure and bioactivities of α-asaronol
• Authors of publication: Zhang, Qun-Zheng; Zhong, Zhen-Hua; Hao, Ding; Feng, Ming-Nan; Wang, Si-Chang; Han, Qi-Long; Bai, Yajun; Xu, Danni; Liao, Sha; Xiao, Chaoni; Zhang, Xun-Li; Zheng, Xiaohui
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 4.9935 ± 0.0001 Å
• b: 7.1864 ± 0.0002 Å
• c: 33.3673 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.4 ± 0.05 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 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: 0.0367
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes