Information card for entry 1547712

Structure parameters

• Formula: C11 H18 O4
• Calculated formula: C11 H18 O4
• SMILES: O=C1O[C@H]([C@H]([C@H](OC(=O)C)[C@H](C1)C)C)C.O=C1O[C@@H]([C@@H]([C@@H](OC(=O)C)[C@@H](C1)C)C)C
• 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: 7.0078 ± 0.0003 Å
• b: 7.1563 ± 0.0003 Å
• c: 11.9748 ± 0.0006 Å
• α: 106.043 ± 0.004°
• β: 97.618 ± 0.004°
• γ: 99.673 ± 0.003°
• Cell volume: 558.69 ± 0.05 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No