Information card for entry 1548361

Structure parameters

• Formula: C8 H12 O4
• Calculated formula: C8 H12 O4
• SMILES: O=C1OC(C)(C)CC1CC(=O)O
• Title of publication: Continuous-Flow Preparation of γ-Butyrolactone Scaffolds from Renewable Fumaric and Itaconic Acids under Photosensitized Conditions
• Authors of publication: Gérardy, Romaric; Winter, Marc; Horn, Clemens R.; Vizza, Alessandra; Van Hecke, Kristof; Monbaliu, Jean-Christophe M.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2017
• Journal volume: 21
• Journal issue: 12
• Pages of publication: 2012
• a: 5.3618 ± 0.0006 Å
• b: 15.15 ± 0.002 Å
• c: 10.5728 ± 0.0011 Å
• α: 90°
• β: 92.826 ± 0.009°
• γ: 90°
• Cell volume: 857.8 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.099
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1691
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No