Information card for entry 7244543

Structure parameters

• Formula: C16 H20 O5 S
• Calculated formula: C16 H20 O5 S
• SMILES: S1CC(OC1=O)Cc1cc(OC)c(OC(=O)C(C)(C)C)cc1
• Title of publication: Explorations into the sustainable synthesis of cyclic and polymeric carbonates and thiocarbonates from eugenol-derived monomers and their reactions with CO2, COS, or CS2
• Authors of publication: Sengoden, Mani; Bhat, Gulzar A.; Darensbourg, Donald J.
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 2535 - 2541
• a: 13.9329 ± 0.0005 Å
• b: 6.1434 ± 0.0002 Å
• c: 19.2618 ± 0.0007 Å
• α: 90°
• β: 96.736 ± 0.0015°
• γ: 90°
• Cell volume: 1637.34 ± 0.1 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 4
• 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: 0.037
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No