Information card for entry 2242405

Structure parameters

• 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 ų
• 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