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Information card for entry 1518087
Preview
| Coordinates | 1518087.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tronoharine |
|---|---|
| Formula | C21 H24 N2 O2 |
| Calculated formula | C21 H24 N2 O2 |
| SMILES | C12[C@@]34CCN5CC[C@H](C=1C[C@H](C(=O)N2c1c3cccc1)O)[C@H](CC)[C@H]45 |
| Title of publication | Cytotoxic vobasine, tacaman, and corynanthe-tryptamine bisindole alkaloids from Tabernaemontana and structure revision of tronoharine. |
| Authors of publication | Sim, Dawn Su-Yin; Chong, Kam-Weng; Nge, Choy-Eng; Low, Yun-Yee; Sim, Kae-Shin; Kam, Toh-Seok |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 11 |
| Pages of publication | 2504 - 2512 |
| a | 9.1808 ± 0.0003 Å |
| b | 11.2481 ± 0.0003 Å |
| c | 16.7513 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1729.85 ± 0.09 Å3 |
| Cell temperature | 100.1 ± 0.6 K |
| Ambient diffraction temperature | 100.1 ± 0.6 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 | 0.035 |
| Residual factor for significantly intense reflections | 0.0327 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518087.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518087.cif |
| 131362 | 2015-02-07 | cif/ Updating files of 1518087 Original log message: Adding full bibliography for 1518087.cif. |
1518087.cif |
| 125697 | 2014-10-22 | cif/ Adding structures of 1518087 via cif-deposit CGI script. |
1518087.cif |
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Users of the data should acknowledge the original authors of the
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