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Information card for entry 1505229
Preview
| Coordinates | 1505229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C20 H26 O5 |
|---|---|
| Calculated formula | C20 H26 O5 |
| SMILES | O1[C@@H]2CC[C@@H]([C@]3([C@H](OC(=O)C(=C\C)/CO)c4c(occ4C)C[C@@]123)C)C |
| Title of publication | Eremophilane sesquiterpenes from Ligularia macrophylla. |
| Authors of publication | Wang, Qi; Mu, Qing; Shibano, Makio; Morris-Natschke, Susan L; Lee, Kuo-Hsiung; Chen, Dao-Feng |
| Journal of publication | Journal of natural products |
| Year of publication | 2007 |
| Journal volume | 70 |
| Journal issue | 8 |
| Pages of publication | 1259 - 1262 |
| a | 7.687 ± 0.002 Å |
| b | 14.383 ± 0.004 Å |
| c | 16.341 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1806.7 ± 0.9 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0429 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0944 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.991 |
| 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. |
1505229.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. |
1505229.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. |
1505229.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505229.cif |
| 45438 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505229 via cif-deposit CGI script. |
1505229.cif |
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Users of the data should acknowledge the original authors of the
structural data.