Information card for entry 4025597

Structure parameters

• Common name: Ambruticin triformate
• Formula: C31 H44 O8
• Calculated formula: C31 H44 O8
• Title of publication: Total Synthesis of (+)-Ambruticin S: Probing the Pharmacophoric Subunit
• Authors of publication: Stephen Hanessian; Thilo Focken; Xueling Mi; Rupal Oza; Bin Chen; Dougal Ritson; Renaud Beaudegnies
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5601 - 5618
• a: 15.526 ± 0.0009 Å
• b: 5.2293 ± 0.0003 Å
• c: 20.0132 ± 0.0012 Å
• α: 90°
• β: 110.908 ± 0.003°
• γ: 90°
• Cell volume: 1517.88 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0635
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No