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Information card for entry 2020314
Preview
| Coordinates | 2020314.cif |
|---|---|
| Structure factors | 2020314.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2<i>R</i>,3<i>R</i>,4<i>R</i>,5<i>S</i>)-5-Allyl-2-[(<i>S</i>)-2,3-dihydroxypropyl]-4-[(phenylsulfonyl)methyl]tetrahydrofuran-3-ol |
|---|---|
| Formula | C17 H24 O6 S |
| Calculated formula | C17 H24 O6 S |
| SMILES | S(=O)(=O)(C[C@@H]1[C@@H](O)[C@H](O[C@H]1CC=C)C[C@H](O)CO)c1ccccc1 |
| Title of publication | Structural corroboration of two important building blocks of the anticancer drug eribulin mesylate through two-dimensional NMR and single-crystal X-ray diffraction studies |
| Authors of publication | Pullela, Srinivas Venkata; Acharya, Vinod; Reddy, Nagarjuna; Harlikar, Jayvant; Kulkarni, Amar; Chavan, Rakesh; Yadav, Ajay; Manna, Shuvendu; Ghosh, Angshuman |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 1 |
| Pages of publication | 14 - 20 |
| a | 7.593 ± 0.006 Å |
| b | 8.542 ± 0.007 Å |
| c | 26.7 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1732 ± 2 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181873 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/03 |
2020314.cif 2020314.hkl |
| 176627 | 2016-02-17 | cif/ Updating files of 2020313, 2020314 Original log message: Adding full bibliography for 2020313--2020314.cif. |
2020314.cif 2020314.hkl |
| 176575 | 2016-02-17 | cif/ Updating files of 2020313, 2020314 Original log message: Adding full bibliography for 2020313--2020314.cif. |
2020314.cif 2020314.hkl |
| 170893 | 2015-12-09 | cif/ hkl/ Adding structures of 2020313, 2020314 via cif-deposit CGI script. |
2020314.cif 2020314.hkl |
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Users of the data should acknowledge the original authors of the
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