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Information card for entry 2239276
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| Coordinates | 2239276.cif |
|---|---|
| Structure factors | 2239276.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Trichodermaerin |
|---|---|
| Chemical name | (4<i>E</i>)-4,9,15,16,16-Pentamethyl-6-oxatetracyclo[10.3.1.0^1,10^.0^5,9^]hexadec-4-ene-7,13-dione |
| Formula | C20 H28 O3 |
| Calculated formula | C20 H28 O3 |
| SMILES | O=C1OC2=C(C)CC[C@@]34[C@@H]([C@]2(C1)C)C[C@H](C4(C)C)C(=O)C[C@@H]3C |
| Title of publication | Trichodermaerin: a diterpene lactone from <i>Trichoderma asperellum</i> |
| Authors of publication | Chantrapromma, Suchada; Jeerapong, Chotika; Phupong, Worrapong; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 4 |
| Pages of publication | o408 - o409 |
| a | 9.1703 ± 0.0004 Å |
| b | 10.2234 ± 0.0005 Å |
| c | 9.2681 ± 0.0004 Å |
| α | 90° |
| β | 108.539 ± 0.001° |
| γ | 90° |
| Cell volume | 823.81 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 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 | 0.0259 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0688 |
| Weighted residual factors for all reflections included in the refinement | 0.0691 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239276.cif 2239276.hkl |
| 181892 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/92. |
2239276.cif 2239276.hkl |
| 181311 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/92. |
2239276.cif 2239276.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239276.cif 2239276.hkl |
| 108848 | 2014-04-03 | cif/ hkl/ Adding structures of 2239276 via cif-deposit CGI script. |
2239276.cif 2239276.hkl |
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