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Information card for entry 7227551
Preview
| Coordinates | 7227551.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | asaroquinone A |
|---|---|
| Formula | C22 H24 O6 |
| Calculated formula | C22 H24 O6 |
| SMILES | O(C)c1cc(OC)c(cc1OC)[C@H]1[C@@H](C(=CC2=C1C(=O)C(=CC2=O)OC)C)C.O(C)c1cc(OC)c(cc1OC)[C@@H]1[C@H](C(=CC2=C1C(=O)C(=CC2=O)OC)C)C |
| Title of publication | Anti-neuroinflammatory asarone derivatives from the rhizomes of Acorus tatarinowii |
| Authors of publication | Qin, Da-Peng; Feng, Xiao-Lin; Zhang, Wei-Yang; Gao, Hao; Cheng, Xiao-Rui; Zhou, Wen-Xia; Yu, Yang; Yao, Xin-Sheng |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 14 |
| Pages of publication | 8512 |
| a | 7.571 ± 0.0002 Å |
| b | 15.1433 ± 0.0004 Å |
| c | 18.9868 ± 0.0006 Å |
| α | 90° |
| β | 112.489 ± 0.003° |
| γ | 90° |
| Cell volume | 2011.29 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.1028 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227551.cif |
| 191008 | 2017-01-27 | cif/ Adding structures of 7227549, 7227550, 7227551, 7227552 via cif-deposit CGI script. |
7227551.cif |
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Users of the data should acknowledge the original authors of the
structural data.