Information card for entry 4517151

Structure parameters

• Formula: C13 H18 O6
• Calculated formula: C13 H18 O6
• SMILES: C1(=O)OC[C@](C)([C@H]2C[C@H]3[C@]([C@H](C2)OC(=O)C)(C)O3)O1
• Title of publication: Synthesis of Bio-Derived Cyclic Carbonates from Renewable Resources
• Authors of publication: de la Cruz-Martínez, Felipe; Martínez de Sarasa Buchaca, Marc; Martínez, Javier; Fernández-Baeza, Juan; Sánchez-Barba, Luis F.; Rodríguez-Diéguez, Antonio; Castro-Osma, José A.; Lara-Sánchez, Agustín
• Journal of publication: ACS Sustainable Chemistry & Engineering
• Year of publication: 2019
• a: 7.3993 ± 0.0004 Å
• b: 11.5801 ± 0.0006 Å
• c: 7.7694 ± 0.0004 Å
• α: 90°
• β: 103.973 ± 0.003°
• γ: 90°
• Cell volume: 646.02 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0837
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1938
• Weighted residual factors for all reflections included in the refinement: 0.2014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No