Information card for entry 4029239

Structure parameters

• Formula: C13 H14 O6
• Calculated formula: C13 H14 O6
• SMILES: O=C1[C@@H](OC)[C@H](O)[C@@H](O)c2oc3ccccc3c12.O
• Title of publication: Chemoenzymatic Total Syntheses of Ribisins A, B, and D, Polyoxygenated Benzofuran Derivatives Displaying NGF-Potentiating Properties.
• Authors of publication: Lan, Ping; Banwell, Martin G; Willis, Anthony C
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 7
• Pages of publication: 2829 - 2842
• a: 5.1685 ± 0.0002 Å
• b: 10.4961 ± 0.0004 Å
• c: 21.9445 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1190.47 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0841
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No