Information card for entry 4119730

Structure parameters

• Formula: C16 H22 O6
• Calculated formula: C16 H22 O6
• SMILES: O1[C@@H](OC[C@H]2O[C@H](OC)[C@H](OC)[C@@H](OC)[C@H]12)c1ccccc1
• Title of publication: Polycarbonates Derived from Glucose via an Organocatalytic Approach
• Authors of publication: Koichiro Mikami; Alexander T. Lonnecker; Tiffany P. Gustafson; Nathanael F. Zinnel; Pei-Jing Pai; David H. Russell; Karen L. Wooley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 6826 - 6829
• a: 4.8197 ± 0.0002 Å
• b: 13.012 ± 0.0004 Å
• c: 12.4938 ± 0.0004 Å
• α: 90°
• β: 97.703 ± 0.002°
• γ: 90°
• Cell volume: 776.46 ± 0.05 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0332
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No