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Information card for entry 8103281
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| Coordinates | 8103281.cif |
|---|---|
| External links | PubChem |
| Formula | C20 H22 O5 |
|---|---|
| Calculated formula | C20 H22 O5 |
| SMILES | C1(=O)C=CC([C@H]([C@@]21[C@H]1[C@]3(C(=O)OC2)C(=O)C(=C)[C@@H](C3)CC1)C=O)(C)C |
| Title of publication | Crystal structure of 2,16-dien-1,15-dion-6,7-seco-7,20-olide-ent-kaur-6-al, C20H22O5 |
| Authors of publication | Lu-Tai Pan; Qi-Ji Li; Ya-Hua Liu; Jing-Jie Zhang; Qi-Long Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2012 |
| Journal volume | 227 |
| Journal issue | 1 |
| Pages of publication | 81 |
| a | 7.7703 ± 0.0018 Å |
| b | 13.761 ± 0.003 Å |
| c | 16.008 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1711.7 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0494 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103281.cif |
| 211175 | 2018-09-26 | cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8. |
8103281.cif |
| 176728 | 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 8. |
8103281.cif |
| 52246 | 2012-04-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103281 via cif-deposit CGI script. |
8103281.cif |
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