Information card for entry 2020313

Structure parameters

• 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 ų
• 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