Information card for entry 7158553

Structure parameters

• Formula: C7 H10 O4
• Calculated formula: C7 H10 O4
• Title of publication: Access to valuable building blocks by regio-and enantioselective ring-opening of itaconic anhydride using lipase catalysis.
• Authors of publication: BRAIA, Nabila; Merabet-Khelassi, Mounia; TOFFANO, martial; Guillot, Régis; Aribi-Zouioueche, Louisa
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 5.2698 ± 0.001 Å
• b: 7.5782 ± 0.0014 Å
• c: 10.1856 ± 0.0019 Å
• α: 100.249 ± 0.011°
• β: 91.298 ± 0.012°
• γ: 98.547 ± 0.011°
• Cell volume: 395.33 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2441
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No