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Information card for entry 2242398
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| Coordinates | 2242398.cif |
|---|---|
| Structure factors | 2242398.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (4a<i>R</i>,5<i>R</i>,6<i>R</i>,6a<i>S</i>,7<i>R</i>,11a<i>S</i>,11b<i>R</i>)-4a,6-Dihydroxy-4,4,7,11b-tetramethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-<i>b</i>]furan-5-yl 3-phenylprop-2-enoate |
|---|---|
| Formula | C29 H36 O5 |
| Calculated formula | C29 H36 O5 |
| SMILES | O[C@@]12C(CCC[C@@]2([C@@H]2[C@@H]([C@@H](O)[C@H]1OC(=O)/C=C/c1ccccc1)[C@H](c1c(occ1)C2)C)C)(C)C |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the naturally occurring cassane-type diterpenoid, 6β-cinnamoyl-7β-hydroxyvouacapen-5α-ol |
| Authors of publication | Ogbeide, K. Osahon; Kumar, Rajesh; Mujeeb-Ur-Rehman; Owolabi, Bodunde; Falodun, Abiodun; Choudhary, M. Iqbal; Yousuf, Sammer |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| Pages of publication | 385 - 389 |
| a | 12.1129 ± 0.0003 Å |
| b | 7.8973 ± 0.0002 Å |
| c | 12.9253 ± 0.0003 Å |
| α | 90° |
| β | 94.93 ± 0.001° |
| γ | 90° |
| Cell volume | 1231.85 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0398 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242398.cif 2242398.hkl |
| 206648 | 2018-02-24 | cif/ hkl/ Adding structures of 2242398 via cif-deposit CGI script. |
2242398.cif 2242398.hkl |
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