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Information card for entry 7228094
Preview
| Coordinates | 7228094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H24 N2 O2 |
|---|---|
| Calculated formula | C19 H24 N2 O2 |
| SMILES | O=CN1C[C@@H]2C[C@H](CC)[C@H]1[C@H](c1[nH]c3c(c1)cc(OC)cc3)C2 |
| Title of publication | Ervaoffines E–G, three iboga-type alkaloids featuring ring C cleavage and rearrangement from Ervatamia officinalis |
| Authors of publication | Liu, Zhi-Wen; Tang, Ben-Qin; Zhang, Qing-Hua; Wang, Wen-Jing; Huang, Xiao-Jun; Zhang, Jian; Shi, Lei; Zhang, Xiao-Qi; Ye, Wen-Cai |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 35 |
| Pages of publication | 21883 |
| a | 7.00418 ± 0.00008 Å |
| b | 15.07922 ± 0.00014 Å |
| c | 15.68796 ± 0.00017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1656.92 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.076 |
| Weighted residual factors for all reflections included in the refinement | 0.0769 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
|---|---|---|---|
| 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. |
7228094.cif |
| 195619 | 2017-04-20 | cif/ Adding structures of 7228094, 7228095 via cif-deposit CGI script. |
7228094.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.