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Information card for entry 2242405
Preview
| Coordinates | 2242405.cif |
|---|---|
| Structure factors | 2242405.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>S</i>)-<i>N</i>-((<i>S</i>)-{(2<i>S</i>,4<i>R</i>,6<i>R</i>)-6-[(<i>S</i>)-2,3-Dihydroxypropyl]-4-hydroxy-5,5-dimethyltetrahydro-2<i>H</i>-pyran-2-yl}(hydroxy)methyl)-2-hydroxy-2-[(2<i>R</i>,5<i>R</i>,6<i>R</i>)-2-methoxy-5,6-dimethyl-4-methylenetetrahydro-2<i>H</i>-pyran-2-yl]acetamide methanol monosolvate |
|---|---|
| Formula | C23 H43 N O10 |
| Calculated formula | C23 H43 N O10 |
| SMILES | O1[C@H](C)[C@H](C)C(=C)C[C@]1(OC)[C@H](O)C(=O)N[C@@H](O)[C@H]1O[C@@H](C([C@@H](C1)O)(C)C)C[C@H](O)CO.CO |
| Title of publication | Crystal structure of diaphorin methanol monosolvate isolated from <i>Diaphorina citri</i> Kuwayama, the insect vector of citrus greening disease |
| Authors of publication | Szebenyi, D. Marian; Kriksunov, Irina; Howe, Kevin J.; Ramsey, John S.; Hall, David G.; Heck, Michelle L.; Krasnoff, Stuart B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| Pages of publication | 445 - 449 |
| a | 7.4 ± 0.05 Å |
| b | 12.87 ± 0.05 Å |
| c | 13.92 ± 0.05 Å |
| α | 90° |
| β | 101.9 ± 0.5° |
| γ | 90° |
| Cell volume | 1297 ± 11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.9768 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206762 (current) | 2018-03-03 | cif/ hkl/ Adding structures of 2242405 via cif-deposit CGI script. |
2242405.cif 2242405.hkl |
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