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Information card for entry 2311422
Preview
| Coordinates | 2311422.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6a<i>R</i>,6 b<i>R</i>,8a<i>S</i>,9a<i>R</i>,12a<i>R</i>,14b<i>R</i>)-4,4,6a,6 b,8a,14b-Hexamethyl-12-methyleneicosahydro-3<i>H</i>-phenanthro[1',2':6,7]indeno[2,1-<i>b</i>]furan-3,11(2<i>H</i>)-dione |
|---|---|
| Formula | C30 H44 O3 |
| Calculated formula | C30 H44 O3 |
| SMILES | O=C1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@@H]2C(=C)C(=O)O[C@@H]2C1)C)C)C)C |
| Title of publication | Crystal structure of ochraceolide A isolated from <i>Elaeodendron trichotomum</i> (Turcz.) Lundell. |
| Authors of publication | Herrera-España, Angel D; Mena-Rejón, Gonzalo J; Hernández-Ortega, Simón; Quijano, Leovigildo; Mirón-López, Gumersindo |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 1475 - 1478 |
| a | 7.6131 ± 0.0005 Å |
| b | 11.7216 ± 0.0007 Å |
| c | 27.7076 ± 0.0017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2472.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1639 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311422.cif |
| 245872 | 2019-12-25 | cif/ Adding structures of 2311422 via cif-deposit CGI script. |
2311422.cif |
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Users of the data should acknowledge the original authors of the
structural data.