Information card for entry 7153017

Structure parameters

• Formula: C12 H20 O6
• Calculated formula: C12 H20 O6
• SMILES: [C@H]12[C@H]([C@@H]([C@H]([C@H]3[C@@H]1OC(C)(C)O3)O)O)OC(C)(C)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: 5.6971 ± 0.0002 Å
• b: 11.5145 ± 0.0003 Å
• c: 19.4201 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1273.94 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0292
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No