Information card for entry 7153018

Structure parameters

• Formula: C20 H28 O10
• Calculated formula: C20 H28 O10
• SMILES: [C@H]12[C@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC1(CCCCC1)O2.[C@@H]12[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC1(CCCCC1)O2
• Title of publication: Chemoselective alcoholysis/acetolysis of trans-ketals over cis-ketals and its application in the total synthesis of the cellular second messenger, d-myo-inositol-1,4,5-trisphosphate.
• Authors of publication: Vidyasagar, Adiyala; Pathigoolla, Atchutarao; Sureshan, Kana M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 33
• Pages of publication: 5443 - 5453
• a: 12.681 ± 0.004 Å
• b: 18.138 ± 0.005 Å
• c: 9.663 ± 0.003 Å
• α: 90°
• β: 96.551 ± 0.007°
• γ: 90°
• Cell volume: 2208.1 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No