Information card for entry 7153019

Structure parameters

• Formula: C27 H29 O8
• Calculated formula: C27 H29 O8
• 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: 10.298 ± 0.004 Å
• b: 11.735 ± 0.005 Å
• c: 22.178 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2680.1 ± 1.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1305
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No