Information card for entry 1513516

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: 10.2195 ± 0.0005 Å
• b: 4.7644 ± 0.0003 Å
• c: 13.9604 ± 0.0008 Å
• α: 90°
• β: 107.933 ± 0.003°
• γ: 90°
• Cell volume: 646.71 ± 0.06 ų
• Cell temperature: 222 K
• Ambient diffraction temperature: 222 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: 0.0407
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for all reflections: 0.0967
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No