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Information card for entry 1503685
Preview
| Coordinates | 1503685.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H54 N2 O6 |
|---|---|
| Calculated formula | C36 H54 N2 O6 |
| SMILES | O1CN[C@@H]2[C@@](C1)([C@H]1[C@]3(CC2)[C@]2([C@@H](CC1)[C@]1([C@](CC2)([C@H]([C@H](OC(=O)c2cc(OC)c(O)c(OC)c2)C1)[C@@H](N(C)C)C)C)C)C3)C |
| Title of publication | Cytotoxic triterpenoid alkaloids from Buxus microphylla. |
| Authors of publication | Yan, Yu-Xin; Hu, Xiao-Dong; Chen, Jian-Chao; Sun, Yun; Zhang, Xian-Min; Qing, Chen; Qiu, Ming-Hua |
| Journal of publication | Journal of natural products |
| Year of publication | 2009 |
| Journal volume | 72 |
| Journal issue | 2 |
| Pages of publication | 308 - 311 |
| a | 6.778 ± 0.0012 Å |
| b | 7.8277 ± 0.0014 Å |
| c | 16.835 ± 0.003 Å |
| α | 81.293 ± 0.002° |
| β | 87.547 ± 0.002° |
| γ | 72.743 ± 0.002° |
| Cell volume | 843.2 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0973 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1158 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1503685.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. |
1503685.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503685.cif |
| 38984 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503685 via cif-deposit CGI script. |
1503685.cif |
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Users of the data should acknowledge the original authors of the
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