Information card for entry 4022329

Structure parameters

• Formula: C16 H16 O5
• Calculated formula: C16 H16 O5
• SMILES: O=C1Cc2cc(O)cc(O)c2c2oc(cc2)CC[C@@H](O1)C
• Title of publication: Total Synthesis of (S)-(+)-Citreofuran by Ring Closing Alkyne Metathesis
• Authors of publication: Alois Fürstner; Anne-Sophie Castanet; Karin Radkowski; Christian W. Lehmann
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 1521 - 1528
• a: 8.0424 ± 0.0001 Å
• b: 6.0887 ± 0.0001 Å
• c: 13.8157 ± 0.0002 Å
• α: 90°
• β: 90.659 ± 0.001°
• γ: 90°
• Cell volume: 676.479 ± 0.017 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0617
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1125
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No