Information card for entry 1529422

Structure parameters

• Chemical name: ethyl 2,3-dideoxy-3-phenylpentopyranoside
• Formula: C13 H18 O3
• Calculated formula: C13 H18 O3
• SMILES: O1[C@@H](OCC)C[C@H]([C@H](O)C1)c1ccccc1.O1[C@H](OCC)C[C@@H]([C@@H](O)C1)c1ccccc1
• Title of publication: Stereoselective and Regiodivergent Allylic Suzuki-Miyaura Cross-Coupling of 2-Ethoxydihydropyranyl Boronates: Synthesis and Confirmation of Absolute Stereochemistry of Diospongin B.
• Authors of publication: Rybak, Taras; Hall, Dennis G.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4156 - 4159
• a: 9.7101 ± 0.0004 Å
• b: 10.6909 ± 0.0005 Å
• c: 23.0359 ± 0.001 Å
• α: 90°
• β: 92.6548 ± 0.0019°
• γ: 90°
• Cell volume: 2388.78 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No