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Information card for entry 2243188
Preview
| Coordinates | 2243188.cif |
|---|---|
| Structure factors | 2243188.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (3a<i>S</i>,3b<i>S</i>,4a<i>S</i>,5a<i>S</i>,6<i>S</i>,7a<i>R</i>,8a<i>R</i>,8b<i>S</i>,11a<i>R</i>)-6-(Furan-3-yl)-3a,5a,8b,11a-tetramethyl-3a,4a,5,5a,6,7,7a,8b,11,11a-decahydrooxireno[2',3':4b,5]oxireno[2'',3'':2',3']cyclopenta[1',2':7,8]phenanthro[10,1-<i>bc</i>]furan-3(3a<i>H</i>)-one hemihydrate |
|---|---|
| Formula | C26 H29 O5.5 |
| Calculated formula | C26 H29 O5.5 |
| SMILES | O=C1C=C[C@]2(COC3=C[C@@]4([C@]5(O[C@H]5C[C@@]5([C@]64O[C@@H]6C[C@H]5c4cocc4)C)[C@@]1([C@H]23)C)C)C.O |
| Title of publication | Crystal structure of limonoid TS3, isolated from <i>Trichilia rubescens</i> |
| Authors of publication | Kenfack Tsobnang, Patrice; Tsamo Tontsa, Armelle; Mkounga, Pierre; Ephrem Nkengfack, Augustin; Tonlé Kenfack, Ignas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 8 |
| Pages of publication | 1083 - 1086 |
| a | 12.4711 ± 0.0002 Å |
| b | 12.0986 ± 0.0002 Å |
| c | 13.7645 ± 0.0002 Å |
| α | 90° |
| β | 91.742 ± 0.001° |
| γ | 90° |
| Cell volume | 2075.87 ± 0.06 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0331 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0797 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 1.54184 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. |
2243188.cif 2243188.hkl |
| 227656 | 2019-11-12 | cif/ hkl/ Adding structures of 2243188 via cif-deposit CGI script. |
2243188.cif 2243188.hkl |
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Users of the data should acknowledge the original authors of the
structural data.