Information card for entry 7152462

Structure parameters

• Formula: C47 H77 Cl5 O15
• Calculated formula: C47 H77 Cl5 O15
• SMILES: Cl[C@@H]1[C@@H]2O[C@]3(O[C@@]4(O[C@H]([C@@H](OC(=O)C[C@@H]5O[C@@H](CCC5)C[C@@H](O)C[C@H](O)C[C@H]5O[C@]6(O[C@@H]([C@@H](OC)CC6)[C@@H](O)[C@@H](O)[C@H](CC2)C)C=C[C@@H]5C)C4)CCO)[C@H](CC3)C)C[C@H]1OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: The stereocontrolled total synthesis of spirastrellolide A methyl ester. Fragment coupling studies and completion of the synthesis.
• Authors of publication: Paterson, Ian; Anderson, Edward A.; Dalby, Stephen M.; Lim, Jong Ho; Maltas, Philip
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 30
• Pages of publication: 5873 - 5886
• a: 16.0394 ± 0.0003 Å
• b: 16.0394 ± 0.0003 Å
• c: 21.4724 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5524 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No