Information card for entry 7150124

Structure parameters

• Formula: C16 H26 O6
• Calculated formula: C16 H26 O6
• SMILES: C1(=O)[C@H]2[C@H](CCC=CC[C@H](O1)C)O[C@]([C@@](O2)(OC)C)(OC)C
• Title of publication: A chemoenzymatic total synthesis of the undecenolide (-)-cladospolide B via a mid-stage ring-closing metathesis and a late-stage photo-rearrangement of the E-isomer.
• Authors of publication: Austin, Kerrie A. B.; Banwell, Martin G.; Loong, David T. J.; Rae, A. David; Willis, Anthony C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2005
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 1081 - 1088
• a: 18.685 ± 0.0002 Å
• b: 18.685 ± 0.0002 Å
• c: 12.2539 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3705.03 ± 0.06 ų
• Cell temperature: 200 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections: 1.281
• Goodness-of-fit parameter for significantly intense reflections: 1.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No