Information card for entry 1547715

Structure parameters

• Formula: C10 H16 O4
• Calculated formula: C10 H16 O4
• SMILES: O=C1O[C@H]([C@H]([C@H](OC(=O)C)CC1)C)C.O=C1O[C@@H]([C@@H]([C@@H](OC(=O)C)CC1)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: 6.1819 ± 0.0002 Å
• b: 19.6642 ± 0.0006 Å
• c: 8.718 ± 0.0003 Å
• α: 90°
• β: 104.247 ± 0.002°
• γ: 90°
• Cell volume: 1027.18 ± 0.06 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No