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Information card for entry 1546201
Preview
| Coordinates | 1546201.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H32 N2 O |
|---|---|
| Calculated formula | C21 H32 N2 O |
| SMILES | O[C@]1([C@@]2([C@@H](CC[C@H]1C)C(C)(CCC2)C)C)CCc1c([nH]cc1)C#N |
| Title of publication | Vitepyrroloids A-D, 2-Cyanopyrrole-Containing Labdane Diterpenoid Alkaloids from the Leaves of Vitex trifolia. |
| Authors of publication | Luo, Pan; Xia, Wenjuan; Morris-Natschke, Susan L; Lee, Kuo-Hsiung; Zhao, Yu; Gu, Qiong; Xu, Jun |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 5 |
| Pages of publication | 1679 - 1683 |
| a | 7.45094 ± 0.00006 Å |
| b | 9.21543 ± 0.00008 Å |
| c | 26.7264 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1835.13 ± 0.03 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0302 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0737 |
| Weighted residual factors for all reflections included in the refinement | 0.0738 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546201.cif |
| 278046 | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
1546201.cif |
| 197316 | 2017-06-04 | cif/ Adding structures of 1546201 via cif-deposit CGI script. |
1546201.cif |
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Users of the data should acknowledge the original authors of the
structural data.