Information card for entry 1529395

Structure parameters

• Formula: C9 H13 I O4
• Calculated formula: C9 H13 I O4
• SMILES: IC1=C[C@H](O)[C@@H](O)[C@@H]2OC(O[C@H]12)(C)C
• Title of publication: Chemoenzymatic Synthesis of (+)-Asperpentyn and the Enantiomer of the Structure Assigned to Aspergillusol A.
• Authors of publication: Lan, Ping; White, Lauren E.; Taher, Ehab S.; Guest, Prudence E.; Banwell, Martin G.; Willis, Anthony C.
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 8
• Pages of publication: 1963 - 1968
• a: 17.7416 ± 0.0004 Å
• b: 5.1188 ± 0.0001 Å
• c: 12.1148 ± 0.0003 Å
• α: 90°
• β: 92.9213 ± 0.0013°
• γ: 90°
• Cell volume: 1098.78 ± 0.04 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for all reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No