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Information card for entry 1507807
Preview
| Coordinates | 1507807.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H12 N2 O3 |
|---|---|
| Calculated formula | C17 H12 N2 O3 |
| SMILES | N12[C@H]3N(C(=O)C[C@@]3(O)c3ccccc13)c1c(cccc1)C2=O.N12[C@@H]3N(C(=O)C[C@]3(O)c3ccccc13)c1c(cccc1)C2=O |
| Title of publication | Alkaloids from the Root of Isatis indigotica. |
| Authors of publication | Chen, Minghua; Gan, Lishe; Lin, Sheng; Wang, Xiaoliang; Li, Li; Li, Yuhuan; Zhu, Chenggen; Wang, Yanan; Jiang, Bingya; Jiang, Jiandong; Yang, Yongchun; Shi, Jiangong |
| Journal of publication | Journal of natural products |
| Year of publication | 2012 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 1167 - 1176 |
| a | 11.145 ± 0.003 Å |
| b | 14.533 ± 0.005 Å |
| c | 16.506 ± 0.004 Å |
| α | 90 ± 0° |
| β | 90 ± 0° |
| γ | 90 ± 0° |
| Cell volume | 2673.5 ± 1.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0488 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.