Information card for entry 7228398

Structure parameters

• Formula: C10 H10 O4
• Calculated formula: C10 H10 O4
• SMILES: C1(=O)O[C@H](CO1)[C@@H](c1ccccc1)O
• Title of publication: An in situ formed Ca2±-crown ether complex and its use in CO2-fixation reactions with terminal and internal epoxides
• Authors of publication: Steinbauer, J.; Spannenberg, A.; Werner, T.
• Journal of publication: Green Chem.
• Year of publication: 2017
• a: 8.6487 ± 0.0002 Å
• b: 9.628 ± 0.0002 Å
• c: 10.6343 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 885.51 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No