Information card for entry 1529396

Structure parameters

• Formula: C26 H18 N2 O11
• Calculated formula: C26 H18 N2 O11
• SMILES: O1[C@H]2[C@H](OC(=O)c3ccc(N(=O)=O)cc3)[C@@H](OC(=O)c3ccc(N(=O)=O)cc3)C=C([C@H]2OC1=O)C#CC(=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: 21.6418 ± 0.0013 Å
• b: 6.1229 ± 0.0002 Å
• c: 21.6668 ± 0.0012 Å
• α: 90°
• β: 116.016 ± 0.007°
• γ: 90°
• Cell volume: 2580.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections: 0.2447
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0402
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No