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Information card for entry 2020313
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| Coordinates | 2020313.cif |
|---|---|
| Structure factors | 2020313.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4:6,7-Di-<i>O</i>-cyclohexylidene-<i>D</i>-glycero-α-<i>L</i>-talo-heptopyranose methanol monosolvate |
|---|---|
| Formula | C20 H34 O8 |
| Calculated formula | C20 H34 O8 |
| SMILES | O1[C@@H](O)[C@H](O)[C@@H]2OC3(O[C@@H]2[C@@H]1[C@@H]1OC2(OC1)CCCCC2)CCCCC3.OC |
| 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 | 7.224 ± 0.0018 Å |
| b | 12.935 ± 0.003 Å |
| c | 22.0691 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2062.2 ± 0.7 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| 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 | 0.0387 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.0984 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| 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 |
2020313.cif 2020313.hkl |
| 176627 | 2016-02-17 | cif/ Updating files of 2020313, 2020314 Original log message: Adding full bibliography for 2020313--2020314.cif. |
2020313.cif 2020313.hkl |
| 176575 | 2016-02-17 | cif/ Updating files of 2020313, 2020314 Original log message: Adding full bibliography for 2020313--2020314.cif. |
2020313.cif 2020313.hkl |
| 170893 | 2015-12-09 | cif/ hkl/ Adding structures of 2020313, 2020314 via cif-deposit CGI script. |
2020313.cif 2020313.hkl |
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Users of the data should acknowledge the original authors of the
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