Information card for entry 1547714

Structure parameters

• Formula: C16 H20 O4
• Calculated formula: C16 H20 O4
• SMILES: O=C1O[C@H]([C@H]([C@H](OC(=O)C)[C@H](C1)C)C)c1ccccc1.O=C1O[C@@H]([C@@H]([C@@H](OC(=O)C)[C@@H](C1)C)C)c1ccccc1
• Title of publication: Stereoselective one-pot synthesis of polypropionates
• Authors of publication: Guo-Ming Ho; Medel Manuel L. Zulueta; Shang-Cheng Hung
• Journal of publication: Nature Cummunications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 679
• a: 8.005 ± 0.0001 Å
• b: 11.0252 ± 0.0002 Å
• c: 16.3524 ± 0.0003 Å
• α: 90°
• β: 97.02 ± 0.001°
• γ: 90°
• Cell volume: 1432.39 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.044
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No