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Information card for entry 2022590
Preview
| Coordinates | 2022590.cif |
|---|---|
| Structure factors | 2022590.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274368 (current) | 2022-04-06 | cif/ hkl/ Adding structures of 2022590 via cif-deposit CGI script. |
2022590.cif 2022590.hkl |
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Users of the data should acknowledge the original authors of the
structural data.