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Information card for entry 1505226
Preview
| Coordinates | 1505226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (1S,4R,5R,8S,9S,10R,13S,14S,16S,17S)-11-ethyl-16-methoxy-13- (methoxymethyl)-11-azahexacy-clo[7.7.2.12,5.01,10.03,8.013,17] nonadecane-4,5,8,14,17-pentaol |
|---|---|
| Formula | C24 H39 N O8 |
| Calculated formula | C24 H39 N O8 |
| SMILES | N1([C@@H]2[C@@H]3C[C@]4(O)[C@]([C@H](O)C[C@H](OC)[C@]24[C@H]2[C@H]4[C@]3(O)C[C@H](OC)[C@@](O)(C2)[C@@H]4O)(COC)C1)CC |
| Title of publication | C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum. |
| Authors of publication | Gao, Feng; Chen, Qiao-Hong; Wang, Feng-Peng |
| Journal of publication | Journal of natural products |
| Year of publication | 2007 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | 876 - 879 |
| a | 13.491 ± 0.003 Å |
| b | 15.501 ± 0.003 Å |
| c | 21.975 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4595.5 ± 1.6 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1508 |
| Weighted residual factors for all reflections included in the refinement | 0.164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.58 |
| 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. |
1505226.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1505226.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. |
1505226.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505226.cif |
| 45435 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505226 via cif-deposit CGI script. |
1505226.cif |
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Users of the data should acknowledge the original authors of the
structural data.