Information card for entry 7154388

Structure parameters

• Formula: C39 H46 O12
• Calculated formula: C39 H46 O12
• SMILES: [C@H]1([C@@H]([C@H]([C@@H]([C@@H](COCc2ccccc2)O1)OC(=O)C)OC(=O)C)OCc1ccccc1)O[C@H]1[C@@H]2[C@H](O[C@@H]1COCc1ccccc1)OC(C)(C)O2
• Title of publication: Triazolophostins: a library of novel and potent agonists of IP3 receptors.
• Authors of publication: Vibhute, Amol M.; Konieczny, Vera; Taylor, Colin W.; Sureshan, Kana M.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 6698 - 6710
• a: 13.088 ± 0.005 Å
• b: 9.287 ± 0.005 Å
• c: 16.183 ± 0.005 Å
• α: 90 ± 0.005°
• β: 103.796 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1910.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.1905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No