Information card for entry 2020314

Structure parameters

• 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 ų
• 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