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Information card for entry 1516595
Preview
| Coordinates | 1516595.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-((3S,4aR,5S,6S,7R,8S)-4a,5,6,7,8-pentahydroxy-2,2-dimethyl-7- (3-methylbut-3-en-1-yn-1-yl)octahydro-2H-chromen-3-yl)ethanone |
|---|---|
| Formula | C18 H26 O8 |
| Calculated formula | C18 H26 O8 |
| SMILES | O1C([C@H](OC(=O)C)C[C@@]2(O)[C@@H](O)[C@H](O)[C@@](O)([C@@H](O)[C@H]12)C#CC(=C)C)(C)C |
| Title of publication | Oxirapentyns F-K from the Marine-Sediment-Derived Fungus Isaria felina KMM 4639. |
| Authors of publication | Yurchenko, Anton N.; Smetanina, Olga F.; Kalinovsky, Anatoly I.; Pushilin, Michael A.; Glazunov, Valeriy P.; Khudyakova, Yuliya V.; Kirichuk, Natalya N.; Ermakova, Svetlana P.; Dyshlovoy, Sergey A.; Yurchenko, Ekaterina A.; Afiyatullov, Shamil Sh |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 1321 - 1328 |
| a | 9.9116 ± 0.0002 Å |
| b | 7.094 ± 0.0001 Å |
| c | 26.0972 ± 0.0005 Å |
| α | 90° |
| β | 94.539 ± 0.001° |
| γ | 90° |
| Cell volume | 1829.21 ± 0.06 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516595.cif |
| 119162 | 2014-07-05 | cif/ Updating files of 1516595 Original log message: Adding full bibliography for 1516595.cif. |
1516595.cif |
| 116390 | 2014-06-11 | cif/ Adding structures of 1516595 via cif-deposit CGI script. |
1516595.cif |
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