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Information card for entry 1548140
Preview
| Coordinates | 1548140.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 5-hydroxy-3-(hydroxy(5-(4-methylpent-3-en-1-yl)-1,2,3,6- tetrahydro-[1,1'-biphenyl]-2-yl)methylene)-6-methoxycyclohex-5 -ene-1,2,4-trione |
|---|---|
| Formula | C26 H28 O6 |
| Calculated formula | C26 H28 O6 |
| SMILES | [C@@H]1([C@@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O.[C@H]1([C@H](CC(=CC1)CCC=C(C)C)c1ccccc1)/C(=C/1C(=O)C(=O)C(=C(O)C1=O)OC)O |
| Title of publication | (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity. |
| Authors of publication | Gény, Charlotte; Abou Samra, Alma; Retailleau, Pascal; Iorga, Bogdan I.; Nedev, Hristo; Awang, Khalijah; Roussi, Fanny; Litaudon, Marc; Dumontet, Vincent |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 12 |
| Pages of publication | 3179 - 3185 |
| a | 24.2616 ± 0.0018 Å |
| b | 7.3548 ± 0.0005 Å |
| c | 26.7947 ± 0.0019 Å |
| α | 90° |
| β | 108.147 ± 0.008° |
| γ | 90° |
| Cell volume | 4543.4 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1095 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1387 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548140.cif |
| 204791 | 2018-01-06 | cif/ Updating files of 1548140 Original log message: Adding full bibliography for 1548140.cif. |
1548140.cif |
| 203426 | 2017-11-22 | cif/ Adding structures of 1548140 via cif-deposit CGI script. |
1548140.cif |
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