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Information card for entry 1553326
Preview
| Coordinates | 1553326.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H9 N O3 |
|---|---|
| Calculated formula | C9 H9 N O3 |
| SMILES | O=C(c1ccc(O)cc1)/C=N/OC |
| Title of publication | Bioactive Phenolic Components from the Twigs of Atalantia buxifolia. |
| Authors of publication | Chang, Fang-Rong; Li, Pei-Shian; Huang Liu, Rosa; Hu, Hao-Chun; Hwang, Tsong-Long; Lee, Jin-Ching; Chen, Shu-Li; Wu, Yang-Chang; Cheng, Yuan-Bin |
| Journal of publication | Journal of natural products |
| Year of publication | 2018 |
| Journal volume | 81 |
| Journal issue | 7 |
| Pages of publication | 1534 - 1539 |
| a | 8.7826 ± 0.0002 Å |
| b | 13.1341 ± 0.0004 Å |
| c | 16.1714 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1865.4 ± 0.08 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0548 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1409 |
| Weighted residual factors for all reflections included in the refinement | 0.1588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 234106 (current) | 2019-11-23 | cif/ Adding structures of 1553326 via cif-deposit CGI script. |
1553326.cif |
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Users of the data should acknowledge the original authors of the
structural data.