Information card for entry 1513517

Structure parameters

• Formula: C14 H14 O5
• Calculated formula: C14 H14 O5
• SMILES: O=C1[C@H](OC)[C@@H](OC)[C@H](O)c2oc3ccccc3c12
• Title of publication: Chemoenzymatic total synthesis and reassignment of the absolute configuration of ribisin C.
• Authors of publication: Lan, Ping; Banwell, Martin G.; Ward, Jas S.; Willis, Anthony C.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 228 - 231
• a: 10.1746 ± 0.0008 Å
• b: 4.7518 ± 0.0004 Å
• c: 13.9532 ± 0.001 Å
• α: 90°
• β: 107.731 ± 0.004°
• γ: 90°
• Cell volume: 642.56 ± 0.09 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No