Information card for entry 4519332

Structure parameters

• Formula: C11 H10 O4
• Calculated formula: C11 H10 O4
• SMILES: O1C(COC1=O)(C(=O)C)c1ccccc1
• Title of publication: Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates
• Authors of publication: Li, Xuetong; Villar-Yanez, Alba; Ngassam Tounzoua, Charlene; Benet-Buchholz, Jordi; Grignard, Bruno; Bo, Carles; Detrembleur, Christophe; Kleij, Arjan W.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2854 - 2860
• a: 7.4832 ± 0.0007 Å
• b: 16.3724 ± 0.0016 Å
• c: 8.0317 ± 0.0008 Å
• α: 90°
• β: 109.335 ± 0.002°
• γ: 90°
• Cell volume: 928.53 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No